Details of the Drug

General Information of Drug (ID: DMZU1L0)

Drug Name
NSC-289311
Synonyms CHEMBL459502; NSC-289311; AC1L8A89; SCHEMBL11697991; BDBM50254015; 1-[2-(3,4-dichlorophenyl)sulfanyl-2-(4-methoxyphenyl)ethyl]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) 379.3
Logarithm of the Partition Coefficient (xlogp) 4.9
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C18H16Cl2N2OS
IUPAC Name
1-[2-(3,4-dichlorophenyl)sulfanyl-2-(4-methoxyphenyl)ethyl]imidazole
Canonical SMILES
COC1=CC=C(C=C1)C(CN2C=CN=C2)SC3=CC(=C(C=C3)Cl)Cl
InChI
InChI=1S/C18H16Cl2N2OS/c1-23-14-4-2-13(3-5-14)18(11-22-9-8-21-12-22)24-15-6-7-16(19)17(20)10-15/h2-10,12,18H,11H2,1H3
InChIKey
RUUOJGYNYNPAKU-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
324288
TTD ID
D07PHT

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.