Details of the Drug

General Information of Drug (ID: DM9LI7M)

Drug Name
NSC-356781
Synonyms
NSC-356781; CHEMBL523232; 80477-85-6; NSC356781; AC1L7MCE; DTXSID10320246; 5-nitro-2-pyridin-2-yl-1-(2-pyridin-4-ylethyl)benzimidazole; ZINC13211782; BDBM50265463; 5-nitro-2-(pyridin-2-yl)-1-(2-(pyridin-4-yl)ethyl)-1H-benzo[d]imidazole; 5-nitro-2-(pyridin-2-yl)-1-(2-(pyridin-4-yl) ethyl)-1H-benzo[d]imidazole
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) 345.4
Logarithm of the Partition Coefficient (xlogp) 2.7
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C19H15N5O2
IUPAC Name
5-nitro-2-pyridin-2-yl-1-(2-pyridin-4-ylethyl)benzimidazole
Canonical SMILES
C1=CC=NC(=C1)C2=NC3=C(N2CCC4=CC=NC=C4)C=CC(=C3)[N+](=O)[O-]
InChI
InChI=1S/C19H15N5O2/c25-24(26)15-4-5-18-17(13-15)22-19(16-3-1-2-9-21-16)23(18)12-8-14-6-10-20-11-7-14/h1-7,9-11,13H,8,12H2
InChIKey
DPWNICJBRRYQIR-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
337743
CAS Number
80477-85-6
TTD ID
D0S8MJ

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.