Details of the Drug

General Information of Drug (ID: DMYJNS9)

Drug Name
NSC-131736
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 310.3
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C17H14N2O4
IUPAC Name
7-methoxy-4-[(3-nitrophenyl)methyl]isoquinolin-8-ol
Canonical SMILES
COC1=C(C2=C(C=C1)C(=CN=C2)CC3=CC(=CC=C3)[N+](=O)[O-])O
InChI
InChI=1S/C17H14N2O4/c1-23-16-6-5-14-12(9-18-10-15(14)17(16)20)7-11-3-2-4-13(8-11)19(21)22/h2-6,8-10,20H,7H2,1H3
InChIKey
DMEADVJDTWAEGN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
135494055
ChEBI ID
CHEMBL495777
TTD ID
D06AZC
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aromatase (CYP19A1) TTSZLWK CP19A_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Fast three dimensional pharmacophore virtual screening of new potent non-steroid aromatase inhibitors. J Med Chem. 2009 Jan 8;52(1):143-50.