Details of the Drug

General Information of Drug (ID: DMW3UHO)

Drug Name
PMID22533316C4
Synonyms GTPL6712; BDBM50255432
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): 1 Molecular Weight (mw) 431.4
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C21H23BrN2OS
IUPAC Name
4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]-N-methyl-N-prop-2-enylbutan-1-amine
Canonical SMILES
CN(CCCCOC1=CC2=C(C=C1)C(=NS2)C3=CC=C(C=C3)Br)CC=C
InChI
InChI=1S/C21H23BrN2OS/c1-3-12-24(2)13-4-5-14-25-18-10-11-19-20(15-18)26-23-21(19)16-6-8-17(22)9-7-16/h3,6-11,15H,1,4-5,12-14H2,2H3
InChIKey
PDHRIPJKNGUCJP-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
22314173
TTD ID
D00ZEY

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.