Details of the Drug

General Information of Drug (ID: DM0GWAC)

Drug Name

NSC-625409

Synonyms

NSC-625409; CHEMBL496777; 1-benzyl-3-(1H-imidazol-1-ylmethyl)-5-nitro-1H-indole-2-carbaldehyde; 3-((1H-imidazol-1-yl)methyl)-1-benzyl-5-nitro-1H-indole-2-carbaldehyde; NSC625409; AC1Q1ZRX; AC1L7JNH; CTK7H8129; ZINC13220122; BDBM50265439; NCI60_007821

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)

360.4

Logarithm of the Partition Coefficient (xlogp)

2.9

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C20H16N4O3
IUPAC Name: 1-benzyl-3-(imidazol-1-ylmethyl)-5-nitroindole-2-carbaldehyde
Canonical SMILES: C1=CC=C(C=C1)CN2C3=C(C=C(C=C3)[N+](=O)[O-])C(=C2C=O)CN4C=CN=C4
InChI: InChI=1S/C20H16N4O3/c25-13-20-18(12-22-9-8-21-14-22)17-10-16(24(26)27)6-7-19(17)23(20)11-15-4-2-1-3-5-15/h1-10,13-14H,11-12H2
InChIKey: QEODFJMVDIPNKP-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 361928
TTD ID: D0Y9HD

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