NP-MRD: Showing NP-Card for Neocarzinostatin (NP0137513)

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Record Information

Version

2.0

Created at

2022-05-30 16:54:41 UTC

Updated at

2022-05-30 16:54:41 UTC

NP-MRD ID

NP0137513

Secondary Accession Numbers

None

Natural Product Identification

Common Name

Neocarzinostatin

Description

ZINOSTATIN, also known as neocarzinostatin, belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars. Neocarzinostatin was first documented in 2009 (PMID: 19864035). Based on a literature review a small amount of articles have been published on ZINOSTATIN (PMID: 26402250) (PMID: 24606040) (PMID: 22187203) (PMID: 19037997).

Structure

MOL 3D MOL SDF PDB SMILES InChI


  Mrv1652305302218542D          

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M  END


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   -1.1886   -1.6680    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.8919   -2.4378    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0037   -1.5401    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.5219   -2.1820    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.2252   -2.9518    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -3.3370   -2.0542    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.6337   -1.2844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.1155   -0.6425    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -3.4123    0.1273    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -4.2273    0.2551    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.8940    0.7692    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.0790    0.6413    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.5607    1.2832    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   -1.8575    2.0530    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -1.7822   -0.1285    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -2.3005   -0.7704    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.7271   -0.5698    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.4628   -0.9432    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.0846   -0.4011    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.9095   -0.3855    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.5514   -0.9037    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.3318   -1.1712    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    3.7100   -1.7133    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.3111   -2.4355    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.5413   -2.7323    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.7608   -2.4648    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    1.3349   -1.7583    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.9503   -0.1816    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.6005    0.5656    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.2031    1.1291    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.9252    0.7302    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6724    1.0800    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    4.7690   -0.0798    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
  1  2  1  0  0  0  0
  2  3  1  0  0  0  0
  3  4  1  0  0  0  0
  4  5  1  0  0  0  0
  4  6  1  0  0  0  0
  6  7  1  0  0  0  0
  6  8  1  0  0  0  0
  8  9  1  0  0  0  0
  8 10  1  0  0  0  0
 10 11  1  0  0  0  0
  3 11  1  0  0  0  0
 11 12  1  0  0  0  0
 12 13  1  0  0  0  0
 13 14  1  0  0  0  0
 14 15  1  0  0  0  0
 15 16  1  0  0  0  0
 16 17  2  0  0  0  0
 16 18  1  0  0  0  0
 18 19  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  1  0  0  0  0
 21 22  2  0  0  0  0
 22 23  1  0  0  0  0
 23 24  2  0  0  0  0
 24 25  1  0  0  0  0
 24 26  1  0  0  0  0
 26 27  2  0  0  0  0
 27 28  1  0  0  0  0
 28 29  1  0  0  0  0
 27 30  1  0  0  0  0
 30 31  2  0  0  0  0
 18 31  1  0  0  0  0
 23 31  1  0  0  0  0
 14 32  1  0  0  0  0
 32 33  2  0  0  0  0
 33 34  1  0  0  0  0
 34 35  3  0  0  0  0
 35 36  1  0  0  0  0
 36 37  1  0  0  0  0
 37 38  1  0  0  0  0
 36 38  1  0  0  0  0
 38 39  1  0  0  0  0
 39 40  3  0  0  0  0
 40 41  1  0  0  0  0
 41 42  1  0  0  0  0
 13 42  1  0  0  0  0
 33 42  1  0  0  0  0
 36 43  1  0  0  0  0
 43 44  1  0  0  0  0
 44 45  1  0  0  0  0
 45 46  1  0  0  0  0
 46 47  2  0  0  0  0
 46 48  1  0  0  0  0
 43 48  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0137513

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CNC1C(O)C(O)C(C)OC1OC1C(OC(=O)C2=C(O)C=CC3=C(C)C=C(OC)C=C23)C=C2C#CC3(OC3C#CCC12)C1COC(=O)O1

> <INCHI_IDENTIFIER>
InChI=1S/C35H35NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h8-9,12-14,17,21,24-26,28-31,33,36-39H,6,15H2,1-4H3

> <INCHI_KEY>
BLXZMHNVKCEIJX-UHFFFAOYSA-N

> <FORMULA>
C35H35NO12

> <MOLECULAR_WEIGHT>
661.66

> <EXACT_MASS>
661.215925571

> <JCHEM_ACCEPTOR_COUNT>
11

> <JCHEM_ATOM_COUNT>
83

> <JCHEM_AVERAGE_POLARIZABILITY>
66.08715841395698

> <JCHEM_BIOAVAILABILITY>
0

> <JCHEM_DONOR_COUNT>
4

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0^{4,6}]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate

> <JCHEM_LOGP>
3.905413973387994

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
7

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
12.96270154476187

> <JCHEM_PKA_STRONGEST_ACIDIC>
9.519413760044976

> <JCHEM_PKA_STRONGEST_BASIC>
8.099477437858921

> <JCHEM_POLAR_SURFACE_AREA>
174.76999999999998

> <JCHEM_REFRACTIVITY>
166.60810000000004

> <JCHEM_ROTATABLE_BOND_COUNT>
8

> <JCHEM_RULE_OF_FIVE>
0

> <JCHEM_TRADITIONAL_IUPAC>
11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0^{4,6}]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylate

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 30-MAY-22   NONE
TITLE     NULL                                                        
COMPND    NULL                                                        
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   30-MAY-22         0                                  
HETATM    1  C   UNK     0      -1.961  -6.354   0.000  0.00  0.00           C+0
HETATM    2  N   UNK     0      -1.120  -7.645   0.000  0.00  0.00           N+0
HETATM    3  C   UNK     0       0.417  -7.562   0.000  0.00  0.00           C+0
HETATM    4  C   UNK     0       1.258  -8.852   0.000  0.00  0.00           C+0
HETATM    5  O   UNK     0       0.561 -10.225   0.000  0.00  0.00           O+0
HETATM    6  C   UNK     0       2.796  -8.769   0.000  0.00  0.00           C+0
HETATM    7  O   UNK     0       3.637 -10.060   0.000  0.00  0.00           O+0
HETATM    8  C   UNK     0       3.493  -7.396   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0       5.031  -7.313   0.000  0.00  0.00           C+0
HETATM   10  O   UNK     0       2.652  -6.106   0.000  0.00  0.00           O+0
HETATM   11  C   UNK     0       1.115  -6.189   0.000  0.00  0.00           C+0
HETATM   12  O   UNK     0       0.274  -4.898   0.000  0.00  0.00           O+0
HETATM   13  C   UNK     0       0.971  -3.525   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0       0.270  -2.154   0.000  0.00  0.00           C+0
HETATM   15  O   UNK     0      -1.251  -1.915   0.000  0.00  0.00           O+0
HETATM   16  C   UNK     0      -2.219  -3.114   0.000  0.00  0.00           C+0
HETATM   17  O   UNK     0      -1.665  -4.551   0.000  0.00  0.00           O+0
HETATM   18  C   UNK     0      -3.740  -2.875   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0      -4.708  -4.073   0.000  0.00  0.00           C+0
HETATM   20  O   UNK     0      -4.154  -5.510   0.000  0.00  0.00           O+0
HETATM   21  C   UNK     0      -6.229  -3.834   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      -6.783  -2.398   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      -5.816  -1.199   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      -6.370   0.238   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      -7.891   0.476   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0      -5.402   1.436   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      -3.881   1.197   0.000  0.00  0.00           C+0
HETATM   28  O   UNK     0      -2.913   2.395   0.000  0.00  0.00           O+0
HETATM   29  C   UNK     0      -3.467   3.832   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0      -3.327  -0.240   0.000  0.00  0.00           C+0
HETATM   31  C   UNK     0      -4.294  -1.438   0.000  0.00  0.00           C+0
HETATM   32  C   UNK     0       1.357  -1.064   0.000  0.00  0.00           C+0
HETATM   33  C   UNK     0       2.731  -1.761   0.000  0.00  0.00           C+0
HETATM   34  C   UNK     0       3.891  -0.749   0.000  0.00  0.00           C+0
HETATM   35  C   UNK     0       5.431  -0.720   0.000  0.00  0.00           C+0
HETATM   36  C   UNK     0       6.629  -1.687   0.000  0.00  0.00           C+0
HETATM   37  O   UNK     0       8.086  -2.186   0.000  0.00  0.00           O+0
HETATM   38  C   UNK     0       6.925  -3.198   0.000  0.00  0.00           C+0
HETATM   39  C   UNK     0       6.181  -4.546   0.000  0.00  0.00           C+0
HETATM   40  C   UNK     0       4.744  -5.100   0.000  0.00  0.00           C+0
HETATM   41  C   UNK     0       3.287  -4.601   0.000  0.00  0.00           C+0
HETATM   42  C   UNK     0       2.492  -3.282   0.000  0.00  0.00           C+0
HETATM   43  C   UNK     0       7.374  -0.339   0.000  0.00  0.00           C+0
HETATM   44  C   UNK     0       6.721   1.056   0.000  0.00  0.00           C+0
HETATM   45  O   UNK     0       7.846   2.108   0.000  0.00  0.00           O+0
HETATM   46  C   UNK     0       9.194   1.363   0.000  0.00  0.00           C+0
HETATM   47  O   UNK     0      10.589   2.016   0.000  0.00  0.00           O+0
HETATM   48  O   UNK     0       8.902  -0.149   0.000  0.00  0.00           O+0
CONECT    1    2                                                            
CONECT    2    1    3                                                       
CONECT    3    2    4   11                                                  
CONECT    4    3    5    6                                                  
CONECT    5    4                                                            
CONECT    6    4    7    8                                                  
CONECT    7    6                                                            
CONECT    8    6    9   10                                                  
CONECT    9    8                                                            
CONECT   10    8   11                                                       
CONECT   11   10    3   12                                                  
CONECT   12   11   13                                                       
CONECT   13   12   14   42                                                  
CONECT   14   13   15   32                                                  
CONECT   15   14   16                                                       
CONECT   16   15   17   18                                                  
CONECT   17   16                                                            
CONECT   18   16   19   31                                                  
CONECT   19   18   20   21                                                  
CONECT   20   19                                                            
CONECT   21   19   22                                                       
CONECT   22   21   23                                                       
CONECT   23   22   24   31                                                  
CONECT   24   23   25   26                                                  
CONECT   25   24                                                            
CONECT   26   24   27                                                       
CONECT   27   26   28   30                                                  
CONECT   28   27   29                                                       
CONECT   29   28                                                            
CONECT   30   27   31                                                       
CONECT   31   30   18   23                                                  
CONECT   32   14   33                                                       
CONECT   33   32   34   42                                                  
CONECT   34   33   35                                                       
CONECT   35   34   36                                                       
CONECT   36   35   37   38   43                                             
CONECT   37   36   38                                                       
CONECT   38   37   36   39                                                  
CONECT   39   38   40                                                       
CONECT   40   39   41                                                       
CONECT   41   40   42                                                       
CONECT   42   41   13   33                                                  
CONECT   43   36   44   48                                                  
CONECT   44   43   45                                                       
CONECT   45   44   46                                                       
CONECT   46   45   47   48                                                  
CONECT   47   46                                                            
CONECT   48   46   43                                                       
MASTER        0    0    0    0    0    0    0    0   48    0  108    0
END

View in JSmol

Synonyms

Value	Source
11-{[4,5-dihydroxy-6-methyl-3-(methylamino)oxan-2-yl]oxy}-4-(2-oxo-1,3-dioxolan-4-yl)-5-oxatricyclo[8.3.0.0,]tridec-1(13)-en-2,7-diyn-12-yl 2-hydroxy-7-methoxy-5-methylnaphthalene-1-carboxylic acid	HMDB
Neocarzinostatin	HMDB

Chemical Formula

C₃₅H₃₅NO₁₂

Average Mass

661.6600 Da

Monoisotopic Mass

661.21593 Da

IUPAC Name

Not Available

Traditional Name

Not Available

CAS Registry Number

Not Available

SMILES

CNC1C(O)C(O)C(C)OC1OC1C(OC(=O)C2=C(O)C=CC3=C(C)C=C(OC)C=C23)C=C2C#CC3(OC3C#CCC12)C1COC(=O)O1

InChI Identifier

InChI=1S/C35H35NO12/c1-16-12-19(42-4)14-22-20(16)8-9-23(37)27(22)32(40)45-24-13-18-10-11-35(26-15-43-34(41)46-26)25(48-35)7-5-6-21(18)31(24)47-33-28(36-3)30(39)29(38)17(2)44-33/h8-9,12-14,17,21,24-26,28-31,33,36-39H,6,15H2,1-4H3

InChI Key

BLXZMHNVKCEIJX-UHFFFAOYSA-N

Experimental Spectra

Not Available

Predicted Spectra

Spectrum Type	Description	Depositor ID	Depositor Organization	Depositor	Deposition Date	View
1D NMR	¹³C NMR Spectrum (1D, 25 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 100 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 252 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 1000 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 50 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 200 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 75 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 300 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 101 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 400 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 126 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 500 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 151 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 600 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 176 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 700 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 201 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 800 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹³C NMR Spectrum (1D, 226 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum
1D NMR	¹H NMR Spectrum (1D, 900 MHz, H₂O, predicted)	Wishart Lab	Wishart Lab	David Wishart	2021-06-20	View Spectrum

Chemical Shift Submissions

Not Available

Species

Species of Origin

Not Available

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as aminoglycosides. These are molecules or a portion of a molecule composed of amino-modified sugars.

Kingdom

Organic compounds

Super Class

Organic oxygen compounds

Class

Organooxygen compounds

Sub Class

Carbohydrates and carbohydrate conjugates

Direct Parent

Aminoglycosides

Alternative Parents

Substituents

Aminoglycoside core
1-naphthalenecarboxylic acid or derivatives
Glycosyl compound
2-naphthol
O-glycosyl compound
Naphthalene
Salicylic acid or derivatives
Anisole
Alkyl aryl ether
1-hydroxy-2-unsubstituted benzenoid
Monosaccharide
Carbonic acid diester
Oxane
Benzenoid
Ynone
Meta-dioxolane
Vinylogous acid
Carbonic acid derivative
1,2-diol
Carboxylic acid ester
Amino acid or derivatives
1,2-aminoalcohol
Secondary alcohol
Acetal
Oxacycle
Organoheterocyclic compound
Secondary amine
Carboxylic acid derivative
Monocarboxylic acid or derivatives
Dialkyl ether
Secondary aliphatic amine
Oxirane
Ether
Organonitrogen compound
Carbonyl group
Alcohol
Hydrocarbon derivative
Amine
Organopnictogen compound
Organic oxide
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

Not Available

Physical Properties

State

Not Available

Experimental Properties

Property	Value	Reference
Melting Point	Not Available	Not Available
Boiling Point	Not Available	Not Available
Water Solubility	Not Available	Not Available
LogP	Not Available	Not Available

Predicted Properties

Property	Value	Source

External Links

HMDB ID

HMDB0260026

DrugBank ID

Not Available

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

21232997

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Not Available

METLIN ID

Not Available

PubChem Compound

76632185

PDB ID

Not Available

ChEBI ID

Not Available

Good Scents ID

Not Available

References

General References

Alphandery E, Grand-Dewyse P, Lefevre R, Mandawala C, Durand-Dubief M: Cancer therapy using nanoformulated substances: scientific, regulatory and financial aspects. Expert Rev Anticancer Ther. 2015;15(10):1233-55. doi: 10.1586/14737140.2015.1086647. [PubMed:26402250 ]
Wang Y, Du H, Zhai G: Recent advances in active hepatic targeting drug delivery system. Curr Drug Targets. 2014 Jun;15(6):573-99. doi: 10.2174/1389450115666140309232100. [PubMed:24606040 ]
Okusaka T, Kasugai H, Ishii H, Kudo M, Sata M, Tanaka K, Shioyama Y, Chayama K, Kumada H, Yoshikawa M, Seki T, Saito H, Hayashi N, Shiratori K, Okita K, Sakaida I, Honda M, Kusumoto Y, Tsutsumi T, Sakata K: A randomized phase II trial of intra-arterial chemotherapy using SM-11355 (Miriplatin) for hepatocellular carcinoma. Invest New Drugs. 2012 Oct;30(5):2015-25. doi: 10.1007/s10637-011-9776-4. Epub 2011 Dec 21. [PubMed:22187203 ]
Okusaka T, Kasugai H, Shioyama Y, Tanaka K, Kudo M, Saisho H, Osaki Y, Sata M, Fujiyama S, Kumada T, Sato K, Yamamoto S, Hinotsu S, Sato T: Transarterial chemotherapy alone versus transarterial chemoembolization for hepatocellular carcinoma: a randomized phase III trial. J Hepatol. 2009 Dec;51(6):1030-6. doi: 10.1016/j.jhep.2009.09.004. Epub 2009 Oct 1. [PubMed:19864035 ]
Hanada M, Baba A, Tsutsumishita Y, Noguchi T, Yamaoka T: Intra-hepatic arterial administration with miriplatin suspended in an oily lymphographic agent inhibits the growth of human hepatoma cells orthotopically implanted in nude rats. Cancer Sci. 2009 Jan;100(1):189-94. doi: 10.1111/j.1349-7006.2008.01010.x. Epub 2008 Nov 24. [PubMed:19037997 ]

Showing NP-Card for Neocarzinostatin (NP0137513)

MOL for NP0137513 (Neocarzinostatin)

3D MOL for NP0137513 (Neocarzinostatin)

3D SDF for NP0137513 (Neocarzinostatin)

3D-SDF for NP0137513 (Neocarzinostatin)

PDB for NP0137513 (Neocarzinostatin)

3D PDB for NP0137513 (Neocarzinostatin)

SMILES for NP0137513 (Neocarzinostatin)

INCHI for NP0137513 (Neocarzinostatin)

Structure for NP0137513 (Neocarzinostatin)

3D Structure for NP0137513 (Neocarzinostatin)