Details of the Drug

General Information of Drug (ID: DMCP089)

Drug Name
1-(4-Nitro-2-phenylsulfanylbenzyl)-1H-imidazole
Synonyms CHEMBL1085936; 1-(4-Nitro-2-phenylsulfanylbenzyl)-1H-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) 311.4
Logarithm of the Partition Coefficient (xlogp) 3.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C16H13N3O2S
IUPAC Name
1-[(4-nitro-2-phenylsulfanylphenyl)methyl]imidazole
Canonical SMILES
C1=CC=C(C=C1)SC2=C(C=CC(=C2)[N+](=O)[O-])CN3C=CN=C3
InChI
InChI=1S/C16H13N3O2S/c20-19(21)14-7-6-13(11-18-9-8-17-12-18)16(10-14)22-15-4-2-1-3-5-15/h1-10,12H,11H2
InChIKey
FOCINXPGESCYHX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46867547
ChEBI ID
CHEMBL1085936
TTD ID
D0F4WQ
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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 Novel highly potent and selective nonsteroidal aromatase inhibitors: synthesis, biological evaluation and structure-activity relationships investigation. J Med Chem. 2010 Jul 22;53(14):5347-51.