Details of the Drug

General Information of Drug (ID: DMYEMWB)

Drug Name
PMID22533316C1
Synonyms GTPL6709
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski):
0		 Molecular Weight 456.8
Logarithm of the Partition Coefficient Not Available
Rotatable Bond Count 7
Hydrogen Bond Donor Count 1
Hydrogen Bond Acceptor Count 2
Chemical Identifiers
Formula
C24H23BrClNO
IUPAC Name
(4-bromophenyl)-[4-[4-[[methyl(prop-2-enyl)amino]methyl]phenyl]phenyl]methanone;hydrochloride
Canonical SMILES
CN(CC=C)CC1=CC=C(C=C1)C2=CC=C(C=C2)C(=O)C3=CC=C(C=C3)Br.Cl
InChI
InChI=1S/C24H22BrNO.ClH/c1-3-16-26(2)17-18-4-6-19(7-5-18)20-8-10-21(11-9-20)24(27)22-12-14-23(25)15-13-22;/h3-15H,1,16-17H2,2H3;1H
InChIKey
MCMDJJBPNGLKKM-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44570860
TTD ID
D00XPB

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Lanosterol synthase (LSS) TT7O8ZA ERG7_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Cytotoxic effects of combination of oxidosqualene cyclase inhibitors with atorvastatin in human cancer cells. J Med Chem. 2012 Jun 14;55(11):4990-5002.