NP-MRD: Showing NP-Card for n-[2-(diethylamino)ethyl]-5-{[(3z)-5-fluoro-2-hydroxyindol-3-ylidene]methyl}-2,4-dimethyl-1h-pyrrole-3-carboximidic acid (NP0148716)

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Record Information

Version

2.0

Created at

2022-09-02 04:30:25 UTC

Updated at

2022-09-02 04:30:25 UTC

NP-MRD ID

NP0148716

Secondary Accession Numbers

None

Natural Product Identification

Common Name

n-[2-(diethylamino)ethyl]-5-{[(3z)-5-fluoro-2-hydroxyindol-3-ylidene]methyl}-2,4-dimethyl-1h-pyrrole-3-carboximidic acid

Description

Sunitinib, also known as su-11248 or sutent, belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole. Sunitinib is a drug which is used for the treatment of advanced renal cell carcinoma as well as the treatment of gastrointestinal stromal tumor after disease progression on or intolerance to imatinib mesylate. Sunitinib is a very strong basic compound (based on its pKa). Sunitinib was used to treat the leukemia of a Washington University in St. n-[2-(diethylamino)ethyl]-5-{[(3z)-5-fluoro-2-hydroxyindol-3-ylidene]methyl}-2,4-dimethyl-1h-pyrrole-3-carboximidic acid is found in Penicillium terrestre. n-[2-(diethylamino)ethyl]-5-{[(3z)-5-fluoro-2-hydroxyindol-3-ylidene]methyl}-2,4-dimethyl-1h-pyrrole-3-carboximidic acid was first documented in 2003 (PMID: 12531805). Louis leukemia researcher who developed the disease himself (PMID: 17046465) (PMID: 17215529) (PMID: 16845442) (PMID: 16916320).

Structure

MOL 3D MOL SDF PDB SMILES InChI

1268
  Mrv0541 02231215222D          

 29 31  0  0  0  0            999 V2000
    1.6500   -1.1857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -2.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675    1.7635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -0.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1546    0.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.6746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7949    0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746    0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7077    1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9650   -0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    9.8140    2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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    5.5633    1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.7181   -0.8711    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.0556   -2.0107    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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   10.3671    3.1608    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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 28 29  1  0  0  0  0
M  END

     RDKit          3D

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    5.3258    1.1746    0.1532 C   0  0  0  0  0  0  0  0  0  0  0  0
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 22 51  1  0
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 29 56  1  0
M  END

1268
  Mrv0541 02231215222D          

 29 31  0  0  0  0            999 V2000
    1.6500   -1.1857    0.0000 F   0  0  0  0  0  0  0  0  0  0  0  0
    7.0944    1.6702    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    5.8806   -2.0107    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
   10.0675    1.7635    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    6.2498   -0.9455    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    8.1546    0.7122    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -2.6746    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    9.5144    1.1515    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7949    0.2730    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.9746    0.3606    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.6377   -0.3925    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.7077    1.3244    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.9650   -0.5343    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.8742    1.5906    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.8140    2.5486    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.3480    0.8852    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5741   -1.3467    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.8304   -0.5626    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -1.5982    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.5633    1.0758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -2.4232    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
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  2 16  2  0  0  0  0
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  7 23  1  0  0  0  0
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  9 10  1  0  0  0  0
  9 13  2  0  0  0  0
  9 16  1  0  0  0  0
 10 11  2  0  0  0  0
 10 20  1  0  0  0  0
 11 18  1  0  0  0  0
 13 22  1  0  0  0  0
 14 24  1  0  0  0  0
 15 25  1  0  0  0  0
 17 18  2  0  0  0  0
 17 19  1  0  0  0  0
 17 23  1  0  0  0  0
 19 21  2  0  0  0  0
 19 26  1  0  0  0  0
 21 27  1  0  0  0  0
 26 28  2  0  0  0  0
 27 29  2  0  0  0  0
 28 29  1  0  0  0  0
M  END
> <DATABASE_ID>
NP0148716

> <DATABASE_NAME>
NP-MRD

> <SMILES>
CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C

> <INCHI_IDENTIFIER>
InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-

> <INCHI_KEY>
WINHZLLDWRZWRT-ATVHPVEESA-N

> <FORMULA>
C22H27FN4O2

> <MOLECULAR_WEIGHT>
398.4738

> <EXACT_MASS>
398.211804333

> <JCHEM_ACCEPTOR_COUNT>
3

> <JCHEM_AVERAGE_POLARIZABILITY>
44.319045037443416

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
3

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
N-[2-(diethylamino)ethyl]-5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide

> <ALOGPS_LOGP>
3.24

> <JCHEM_LOGP>
2.9273768136666662

> <ALOGPS_LOGS>
-4.11

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
3

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA>
14.237659583379774

> <JCHEM_PKA_STRONGEST_ACIDIC>
11.462899232702135

> <JCHEM_PKA_STRONGEST_BASIC>
9.0426929039079

> <JCHEM_POLAR_SURFACE_AREA>
77.23

> <JCHEM_REFRACTIVITY>
116.26629999999999

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
3.08e-02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
sunitinib

> <JCHEM_VEBER_RULE>
0

$$$$

HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1268                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1  F   UNK     0       3.080  -2.213   0.000  0.00  0.00           F+0
HETATM    2  O   UNK     0      13.243   3.118   0.000  0.00  0.00           O+0
HETATM    3  O   UNK     0      10.977  -3.753   0.000  0.00  0.00           O+0
HETATM    4  N   UNK     0      18.793   3.292   0.000  0.00  0.00           N+0
HETATM    5  N   UNK     0      11.666  -1.765   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      15.222   1.329   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       8.538  -4.993   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      17.760   2.149   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      12.684   0.510   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      11.153   0.673   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      10.524  -0.733   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.254   2.472   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      13.001  -0.997   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      20.299   2.969   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      18.319   4.757   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      13.716   1.652   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0       8.538  -2.514   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0       9.017  -1.050   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.081  -2.983   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0      10.385   2.008   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.081  -4.523   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0      14.407  -1.626   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0       9.437  -3.753   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      21.331   4.112   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0      19.352   5.900   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       5.747  -2.213   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0       5.747  -5.293   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       4.414  -2.983   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       4.414  -4.523   0.000  0.00  0.00           C+0
CONECT    1   28                                                            
CONECT    2   16                                                            
CONECT    3   23                                                            
CONECT    4    8   14   15                                                  
CONECT    5   11   13                                                       
CONECT    6   12   16                                                       
CONECT    7   21   23                                                       
CONECT    8    4   12                                                       
CONECT    9   10   13   16                                                  
CONECT   10    9   11   20                                                  
CONECT   11    5   10   18                                                  
CONECT   12    6    8                                                       
CONECT   13    5    9   22                                                  
CONECT   14    4   24                                                       
CONECT   15    4   25                                                       
CONECT   16    2    6    9                                                  
CONECT   17   18   19   23                                                  
CONECT   18   11   17                                                       
CONECT   19   17   21   26                                                  
CONECT   20   10                                                            
CONECT   21    7   19   27                                                  
CONECT   22   13                                                            
CONECT   23    3    7   17                                                  
CONECT   24   14                                                            
CONECT   25   15                                                            
CONECT   26   19   28                                                       
CONECT   27   21   29                                                       
CONECT   28    1   26   29                                                  
CONECT   29   27   28                                                       
MASTER        0    0    0    0    0    0    0    0   29    0   62    0
END

View in JSmol

Synonyms

Value	Source
SU-11248	ChEBI
Sunitinibum	ChEBI
Sutent	ChEBI
SU11248	HMDB
Sunitinib malate	HMDB
5-(5-Fluoro-2-oxo-1,2-dihydroindolylidenemethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylic acid (2-diethylaminoethyl)amide	HMDB

Chemical Formula

C₂₂H₂₇FN₄O₂

Average Mass

398.4738 Da

Monoisotopic Mass

398.21180 Da

IUPAC Name

N-[2-(diethylamino)ethyl]-5-{[(3Z)-5-fluoro-2-oxo-2,3-dihydro-1H-indol-3-ylidene]methyl}-2,4-dimethyl-1H-pyrrole-3-carboxamide

Traditional Name

sunitinib

CAS Registry Number

Not Available

SMILES

CCN(CC)CCNC(=O)C1=C(C)NC(\C=C2/C(=O)NC3=C2C=C(F)C=C3)=C1C

InChI Identifier

InChI=1S/C22H27FN4O2/c1-5-27(6-2)10-9-24-22(29)20-13(3)19(25-14(20)4)12-17-16-11-15(23)7-8-18(16)26-21(17)28/h7-8,11-12,25H,5-6,9-10H2,1-4H3,(H,24,29)(H,26,28)/b17-12-

InChI Key

WINHZLLDWRZWRT-ATVHPVEESA-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

Species Name	Source	Reference
Penicillium terrestre	LOTUS Database	35616633

Chemical Taxonomy

Description

Belongs to the class of organic compounds known as indolines. Indolines are compounds containing an indole moiety, which consists of pyrrolidine ring fused to benzene to form 2,3-dihydroindole.

Kingdom

Organic compounds

Super Class

Organoheterocyclic compounds

Class

Indoles and derivatives

Sub Class

Indolines

Direct Parent

Indolines

Alternative Parents

Substituents

Dihydroindole
Pyrrole-3-carboxamide
Pyrrole-3-carboxylic acid or derivatives
Aryl fluoride
Aryl halide
Substituted pyrrole
Benzenoid
Pyrrole
Heteroaromatic compound
Vinylogous amide
Tertiary amine
Amino acid or derivatives
Secondary carboxylic acid amide
Tertiary aliphatic amine
Carboxamide group
Lactam
Azacycle
Carboxylic acid derivative
Amine
Organofluoride
Organohalogen compound
Organonitrogen compound
Organopnictogen compound
Organooxygen compound
Organic oxide
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

monocarboxylic acid amide (CHEBI:38940 )
pyrroles (CHEBI:38940 )

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
logP	3.24	ALOGPS
logP	2.93	ChemAxon
logS	-4.1	ALOGPS
pKa (Strongest Acidic)	11.46	ChemAxon
pKa (Strongest Basic)	9.04	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	77.23 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	116.27 m³·mol⁻¹	ChemAxon
Polarizability	44.32 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	Yes	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

External Links

HMDB ID

HMDB0015397

DrugBank ID

DB01268

Phenol Explorer Compound ID

Not Available

FoodDB ID

Not Available

KNApSAcK ID

Not Available

Chemspider ID

4486264

KEGG Compound ID

Not Available

BioCyc ID

Not Available

BiGG ID

Not Available

Wikipedia Link

Sunitinib

METLIN ID

Not Available

PubChem Compound

5329102

PDB ID

B49

ChEBI ID

38940

Good Scents ID

Not Available

References

General References

Demetri GD, van Oosterom AT, Garrett CR, Blackstein ME, Shah MH, Verweij J, McArthur G, Judson IR, Heinrich MC, Morgan JA, Desai J, Fletcher CD, George S, Bello CL, Huang X, Baum CM, Casali PG: Efficacy and safety of sunitinib in patients with advanced gastrointestinal stromal tumour after failure of imatinib: a randomised controlled trial. Lancet. 2006 Oct 14;368(9544):1329-38. doi: 10.1016/S0140-6736(06)69446-4. [PubMed:17046465 ]
Motzer RJ, Hutson TE, Tomczak P, Michaelson MD, Bukowski RM, Rixe O, Oudard S, Negrier S, Szczylik C, Kim ST, Chen I, Bycott PW, Baum CM, Figlin RA: Sunitinib versus interferon alfa in metastatic renal-cell carcinoma. N Engl J Med. 2007 Jan 11;356(2):115-24. doi: 10.1056/NEJMoa065044. [PubMed:17215529 ]
O'Farrell AM, Abrams TJ, Yuen HA, Ngai TJ, Louie SG, Yee KW, Wong LM, Hong W, Lee LB, Town A, Smolich BD, Manning WC, Murray LJ, Heinrich MC, Cherrington JM: SU11248 is a novel FLT3 tyrosine kinase inhibitor with potent activity in vitro and in vivo. Blood. 2003 May 1;101(9):3597-605. doi: 10.1182/blood-2002-07-2307. Epub 2003 Jan 16. [PubMed:12531805 ]
Cabebe E, Wakelee H: Sunitinib: a newly approved small-molecule inhibitor of angiogenesis. Drugs Today (Barc). 2006 Jun;42(6):387-98. doi: 10.1358/dot.2006.42.6.985633. [PubMed:16845442 ]
Ikezoe T, Yang Y, Nishioka C, Bandobashi K, Nakatani H, Taguchi T, Koeffler HP, Taguchi H: Effect of SU11248 on gastrointestinal stromal tumor-T1 cells: enhancement of growth inhibition via inhibition of 3-kinase/Akt/mammalian target of rapamycin signaling. Cancer Sci. 2006 Sep;97(9):945-51. doi: 10.1111/j.1349-7006.2006.00263.x. [PubMed:16916320 ]
LOTUS database [Link]

Showing NP-Card for n-[2-(diethylamino)ethyl]-5-{[(3z)-5-fluoro-2-hydroxyindol-3-ylidene]methyl}-2,4-dimethyl-1h-pyrrole-3-carboximidic acid (NP0148716)

MOL for NP0148716 (n-[2-(diethylamino)ethyl]-5-{[(3z)-5-fluoro-2-hydroxyindol-3-ylidene]methyl}-2,4-dimethyl-1h-pyrrole-3-carboximidic acid)

3D MOL for NP0148716 (n-[2-(diethylamino)ethyl]-5-{[(3z)-5-fluoro-2-hydroxyindol-3-ylidene]methyl}-2,4-dimethyl-1h-pyrrole-3-carboximidic acid)

3D SDF for NP0148716 (n-[2-(diethylamino)ethyl]-5-{[(3z)-5-fluoro-2-hydroxyindol-3-ylidene]methyl}-2,4-dimethyl-1h-pyrrole-3-carboximidic acid)

3D-SDF for NP0148716 (n-[2-(diethylamino)ethyl]-5-{[(3z)-5-fluoro-2-hydroxyindol-3-ylidene]methyl}-2,4-dimethyl-1h-pyrrole-3-carboximidic acid)

PDB for NP0148716 (n-[2-(diethylamino)ethyl]-5-{[(3z)-5-fluoro-2-hydroxyindol-3-ylidene]methyl}-2,4-dimethyl-1h-pyrrole-3-carboximidic acid)

3D PDB for NP0148716 (n-[2-(diethylamino)ethyl]-5-{[(3z)-5-fluoro-2-hydroxyindol-3-ylidene]methyl}-2,4-dimethyl-1h-pyrrole-3-carboximidic acid)

SMILES for NP0148716 (n-[2-(diethylamino)ethyl]-5-{[(3z)-5-fluoro-2-hydroxyindol-3-ylidene]methyl}-2,4-dimethyl-1h-pyrrole-3-carboximidic acid)

INCHI for NP0148716 (n-[2-(diethylamino)ethyl]-5-{[(3z)-5-fluoro-2-hydroxyindol-3-ylidene]methyl}-2,4-dimethyl-1h-pyrrole-3-carboximidic acid)

Structure for NP0148716 (n-[2-(diethylamino)ethyl]-5-{[(3z)-5-fluoro-2-hydroxyindol-3-ylidene]methyl}-2,4-dimethyl-1h-pyrrole-3-carboximidic acid)

3D Structure for NP0148716 (n-[2-(diethylamino)ethyl]-5-{[(3z)-5-fluoro-2-hydroxyindol-3-ylidene]methyl}-2,4-dimethyl-1h-pyrrole-3-carboximidic acid)