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]
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
ChEBI ID
CHEMBL496777
TTD ID
D0Y9HD
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE 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.