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Showing NP-Card for OPC (NP0334590)

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Record Information
Version2.0
Created at2024-09-10 19:02:38 UTC
Updated at2024-09-10 19:02:39 UTC
NP-MRD IDNP0334590
Secondary Accession NumbersNone
Natural Product Identification
Common NameOPC
DescriptionAripiprazole, also known as abilify or abilitat, belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group. Aripiprazole is a very strong basic compound (based on its pKa). Outside of the human body, Aripiprazole has been detected, but not quantified in, chinese cinnamons. This could make aripiprazole a potential biomarker for the consumption of these foods. Aripiprazole is a potentially toxic compound. A Cochrane review found only low quality evidence of effectiveness in treating schizophrenia.
Structure
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MOLSDFPDBSMILESInChI

MOL for NP0334590 (OPC)

1238
  Mrv0541 02231215202D          

 30 33  0  0  0  0            999 V2000
   12.4232   -0.7979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8554    0.0216    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9914   -1.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5653   -0.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    0.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2782   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942   -0.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2846    0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8493   -1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7135    0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4203   -1.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7074   -0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7167    1.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785   -0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4327    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309   -1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1456    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 30  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
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  6 10  1  0  0  0  0
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  6 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 25 30  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
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3D MOL for NP0334590 (OPC)

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3D SDF for NP0334590 (OPC)
1238
  Mrv0541 02231215202D          

 30 33  0  0  0  0            999 V2000
   12.4232   -0.7979    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
   13.8554    0.0216    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
    5.9914   -1.1855    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    1.6500   -1.1657    0.0000 O   0  0  0  0  0  0  0  0  0  0  0  0
    9.5653   -0.7868    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.9974    0.0327    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790   -1.1657    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   10.2782   -1.2021    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    9.5685    0.0382    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.9942   -0.7923    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   10.2846    0.4479    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.8493   -1.1966    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    8.1364   -0.7814    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7135    0.4424    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    7.4203   -1.1911    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    6.7074   -0.7758    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4264    0.0271    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   11.7167    1.2674    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.0790    0.4844    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    3.7935   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785   -0.7703    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1425    0.4369    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   12.4327    1.6772    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645    0.0719    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309   -1.1943    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   13.1456    1.2619    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    4.5309    0.5130    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    5.2785    0.0890    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    2.3645   -0.7532    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
  1 17  1  0  0  0  0
  2 23  1  0  0  0  0
  3 16  1  0  0  0  0
  3 22  1  0  0  0  0
  4 30  2  0  0  0  0
  5  8  1  0  0  0  0
  5  9  1  0  0  0  0
  5 12  1  0  0  0  0
  6 10  1  0  0  0  0
  6 11  1  0  0  0  0
  6 14  1  0  0  0  0
  7 21  1  0  0  0  0
  7 30  1  0  0  0  0
  8 10  1  0  0  0  0
  9 11  1  0  0  0  0
 12 13  1  0  0  0  0
 13 15  1  0  0  0  0
 14 17  2  0  0  0  0
 14 18  1  0  0  0  0
 15 16  1  0  0  0  0
 17 23  1  0  0  0  0
 18 24  2  0  0  0  0
 19 20  1  0  0  0  0
 19 21  2  0  0  0  0
 19 28  1  0  0  0  0
 20 25  1  0  0  0  0
 21 26  1  0  0  0  0
 22 26  2  0  0  0  0
 22 29  1  0  0  0  0
 23 27  2  0  0  0  0
 24 27  1  0  0  0  0
 25 30  1  0  0  0  0
 28 29  2  0  0  0  0
M  END
> <DATABASE_ID>
NP0334590

> <DATABASE_NAME>
NP-MRD

> <SMILES>
ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl

> <INCHI_IDENTIFIER>
InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)

> <INCHI_KEY>
CEUORZQYGODEFX-UHFFFAOYSA-N

> <FORMULA>
C23H27Cl2N3O2

> <MOLECULAR_WEIGHT>
448.385

> <EXACT_MASS>
447.148032537

> <JCHEM_ACCEPTOR_COUNT>
4

> <JCHEM_AVERAGE_POLARIZABILITY>
49.233789660538214

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
1

> <JCHEM_IUPAC>
7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2,3,4-tetrahydroquinolin-2-one

> <ALOGPS_LOGP>
5.21

> <JCHEM_LOGP>
4.901243659333332

> <ALOGPS_LOGS>
-4.76

> <JCHEM_MDDR_LIKE_RULE>
1

> <JCHEM_NUMBER_OF_RINGS>
4

> <JCHEM_PHYSIOLOGICAL_CHARGE>
1

> <JCHEM_PKA_STRONGEST_ACIDIC>
13.512108689971729

> <JCHEM_PKA_STRONGEST_BASIC>
7.4611557520287715

> <JCHEM_POLAR_SURFACE_AREA>
44.81

> <JCHEM_REFRACTIVITY>
124.33640000000001

> <JCHEM_ROTATABLE_BOND_COUNT>
7

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
7.77e-03 g/l

> <JCHEM_TRADITIONAL_IUPAC>
aripiprazole

> <JCHEM_VEBER_RULE>
0

$$$$

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3D-SDF for NP0334590 (OPC)
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PDB for NP0334590 (OPC)
HEADER    PROTEIN                                 23-FEB-12   NONE
TITLE     NULL                                                        
COMPND    MOLECULE: 1238                                              
SOURCE    NULL                                                        
KEYWDS    NULL                                                        
EXPDTA    NULL                                                        
AUTHOR    Marvin                                                      
REVDAT   1   23-FEB-12         0                                  
HETATM    1 Cl   UNK     0      23.190  -1.489   0.000  0.00  0.00          Cl+0
HETATM    2 Cl   UNK     0      25.863   0.040   0.000  0.00  0.00          Cl+0
HETATM    3  O   UNK     0      11.184  -2.213   0.000  0.00  0.00           O+0
HETATM    4  O   UNK     0       3.080  -2.176   0.000  0.00  0.00           O+0
HETATM    5  N   UNK     0      17.855  -1.469   0.000  0.00  0.00           N+0
HETATM    6  N   UNK     0      20.528   0.061   0.000  0.00  0.00           N+0
HETATM    7  N   UNK     0       5.747  -2.176   0.000  0.00  0.00           N+0
HETATM    8  C   UNK     0      19.186  -2.244   0.000  0.00  0.00           C+0
HETATM    9  C   UNK     0      17.861   0.071   0.000  0.00  0.00           C+0
HETATM   10  C   UNK     0      20.523  -1.479   0.000  0.00  0.00           C+0
HETATM   11  C   UNK     0      19.198   0.836   0.000  0.00  0.00           C+0
HETATM   12  C   UNK     0      16.519  -2.234   0.000  0.00  0.00           C+0
HETATM   13  C   UNK     0      15.188  -1.459   0.000  0.00  0.00           C+0
HETATM   14  C   UNK     0      21.865   0.826   0.000  0.00  0.00           C+0
HETATM   15  C   UNK     0      13.851  -2.223   0.000  0.00  0.00           C+0
HETATM   16  C   UNK     0      12.520  -1.448   0.000  0.00  0.00           C+0
HETATM   17  C   UNK     0      23.196   0.051   0.000  0.00  0.00           C+0
HETATM   18  C   UNK     0      21.871   2.366   0.000  0.00  0.00           C+0
HETATM   19  C   UNK     0       7.081   0.134   0.000  0.00  0.00           C+0
HETATM   20  C   UNK     0       5.747   0.904   0.000  0.00  0.00           C+0
HETATM   21  C   UNK     0       7.081  -1.406   0.000  0.00  0.00           C+0
HETATM   22  C   UNK     0       9.853  -1.438   0.000  0.00  0.00           C+0
HETATM   23  C   UNK     0      24.533   0.816   0.000  0.00  0.00           C+0
HETATM   24  C   UNK     0      23.208   3.131   0.000  0.00  0.00           C+0
HETATM   25  C   UNK     0       4.414   0.134   0.000  0.00  0.00           C+0
HETATM   26  C   UNK     0       8.458  -2.229   0.000  0.00  0.00           C+0
HETATM   27  C   UNK     0      24.538   2.356   0.000  0.00  0.00           C+0
HETATM   28  C   UNK     0       8.458   0.958   0.000  0.00  0.00           C+0
HETATM   29  C   UNK     0       9.853   0.166   0.000  0.00  0.00           C+0
HETATM   30  C   UNK     0       4.414  -1.406   0.000  0.00  0.00           C+0
CONECT    1   17                                                            
CONECT    2   23                                                            
CONECT    3   16   22                                                       
CONECT    4   30                                                            
CONECT    5    8    9   12                                                  
CONECT    6   10   11   14                                                  
CONECT    7   21   30                                                       
CONECT    8    5   10                                                       
CONECT    9    5   11                                                       
CONECT   10    6    8                                                       
CONECT   11    6    9                                                       
CONECT   12    5   13                                                       
CONECT   13   12   15                                                       
CONECT   14    6   17   18                                                  
CONECT   15   13   16                                                       
CONECT   16    3   15                                                       
CONECT   17    1   14   23                                                  
CONECT   18   14   24                                                       
CONECT   19   20   21   28                                                  
CONECT   20   19   25                                                       
CONECT   21    7   19   26                                                  
CONECT   22    3   26   29                                                  
CONECT   23    2   17   27                                                  
CONECT   24   18   27                                                       
CONECT   25   20   30                                                       
CONECT   26   21   22                                                       
CONECT   27   23   24                                                       
CONECT   28   19   29                                                       
CONECT   29   22   28                                                       
CONECT   30    4    7   25                                                  
MASTER        0    0    0    0    0    0    0    0   30    0   66    0
END

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3D PDB for NP0334590 (OPC)
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SMILES for NP0334590 (OPC)
ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
Download
INCHI for NP0334590 (OPC)
InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
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View in JSmol
Synonyms
ValueSource
AbilifyChEBI
AbilitatChEBI
AripiprazolChEBI
AripiprazolumChEBI
7-(4-(4-(2,3-Dichlorophenyl)-1-piperazinyl)butyloxy)-3,4-dihydro-2(1H)-quinolinoneHMDB
Chemical FormulaC23H27Cl2N3O2
Average Mass448.3850 Da
Monoisotopic Mass447.14803 Da
IUPAC Name7-{4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butoxy}-1,2,3,4-tetrahydroquinolin-2-one
Traditional Namearipiprazole
CAS Registry NumberNot Available
SMILES
ClC1=CC=CC(N2CCN(CCCCOC3=CC4=C(CCC(=O)N4)C=C3)CC2)=C1Cl
InChI Identifier
InChI=1S/C23H27Cl2N3O2/c24-19-4-3-5-21(23(19)25)28-13-11-27(12-14-28)10-1-2-15-30-18-8-6-17-7-9-22(29)26-20(17)16-18/h3-6,8,16H,1-2,7,9-15H2,(H,26,29)
InChI KeyCEUORZQYGODEFX-UHFFFAOYSA-N
Experimental Spectra
Not Available
Predicted Spectra
Not Available
Chemical Shift Submissions
Not Available
Species
Species of OriginNot Available
Chemical Taxonomy
Description Belongs to the class of organic compounds known as phenylpiperazines. Phenylpiperazines are compounds containing a phenylpiperazine skeleton, which consists of a piperazine bound to a phenyl group.
KingdomOrganic compounds  
Super ClassOrganoheterocyclic compounds  
ClassDiazinanes  
Sub ClassPiperazines  
Direct ParentPhenylpiperazines  
Alternative Parents
Substituents
  • Phenylpiperazine
    • 

  • N-arylpiperazine
    • 

  • Tetrahydroquinolone
    • 

  • Quinolone
    • 

  • Tetrahydroquinoline
    • 

  • 1,2-dichlorobenzene
    • 

  • Tertiary aliphatic/aromatic amine
    • 

  • Aniline or substituted anilines
    • 

  • Dialkylarylamine
    • 

  • Alkyl aryl ether
    • 

  • Halobenzene
    • 

  • Chlorobenzene
    • 

  • N-alkylpiperazine
    • 

  • Monocyclic benzene moiety
    • 

  • Aryl halide
    • 

  • Aryl chloride
    • 

  • Benzenoid
    • 

  • Carboxamide group
    • 

  • Secondary carboxylic acid amide
    • 

  • Amino acid or derivatives
    • 

  • Tertiary amine
    • 

  • Tertiary aliphatic amine
    • 

  • Lactam
    • 

  • Azacycle
    • 

  • Carboxylic acid derivative
    • 

  • Ether
    • 

  • Organonitrogen compound
    • 

  • Organooxygen compound
    • 

  • Amine
    • 

  • Organic nitrogen compound
    • 

  • Carbonyl group
    • 

  • Hydrocarbon derivative
    • 

  • Organic oxide
    • 

  • Organopnictogen compound
    • 

  • Organic oxygen compound
    • 

  • Organochloride
    • 

  • Organohalogen compound
    • 

  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Physical Properties
StateNot Available
Experimental Properties
PropertyValueReference
Melting PointNot AvailableNot Available
Boiling PointNot AvailableNot Available
Water SolubilityNot AvailableNot Available
LogPNot AvailableNot Available
Predicted Properties
PropertyValueSource
logP5.21ALOGPS
logP4.9ChemAxon
logS-4.8ALOGPS
pKa (Strongest Acidic)13.51ChemAxon
pKa (Strongest Basic)7.46ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area44.81 ŲChemAxon
Rotatable Bond Count7ChemAxon
Refractivity124.34 m³·mol⁻¹ChemAxon
Polarizability49.23 ųChemAxon
Number of Rings4ChemAxon
BioavailabilityYesChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
HMDB IDHMDB0005042  
DrugBank IDDB01238  
Phenol Explorer Compound IDNot Available
FoodDB IDFDB004879  
KNApSAcK IDNot Available
Chemspider ID54790  
KEGG Compound IDC12564  
BioCyc IDNot Available
BiGG IDNot Available
Wikipedia LinkAripiprazole  
METLIN IDNot Available
PubChem Compound60795  
PDB IDNot Available
ChEBI ID31236  
Good Scents IDNot Available
References
General ReferencesNot Available