Details of the Drug

General Information of Drug (ID: DMD1XM0)

Drug Name
NSC-613604
Synonyms
NSC-613604; CHEMBL572637; 5-(4-chlorophenylamino)-2-methyl-9-nitro-5H-chromeno[4,3-b]pyridine-3-carbonitrile; NSC613604; AC1Q21JI; AC1L78ZM; BDBM50298486; 5-(4-chloroanilino)-2-methyl-9-nitro-5H-chromeno[4,3-b]pyridine-3-carbonitrile
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) 392.8
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H13ClN4O3
IUPAC Name
5-(4-chloroanilino)-2-methyl-9-nitro-5H-chromeno[4,3-b]pyridine-3-carbonitrile
Canonical SMILES
CC1=NC2=C(C=C1C#N)C(OC3=C2C=C(C=C3)[N+](=O)[O-])NC4=CC=C(C=C4)Cl
InChI
InChI=1S/C20H13ClN4O3/c1-11-12(10-22)8-17-19(23-11)16-9-15(25(26)27)6-7-18(16)28-20(17)24-14-4-2-13(21)3-5-14/h2-9,20,24H,1H3
InChIKey
DAHDDFCIAFXETP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
356713
ChEBI ID
CHEMBL572637
TTD ID
D0M4CX
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 An efficient steroid pharmacophore-based strategy to identify new aromatase inhibitors. Eur J Med Chem. 2009 Oct;44(10):4121-7.