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]
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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
TTD ID: D0M4CX

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.