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
• #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
  TTD ID: D06AZC

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]

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.