Details of the Drug

General Information of Drug (ID: DMOZG0A)

Drug Name
PMID22533316C3
Synonyms GTPL6711; BDBM50255473
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) 449.4
Logarithm of the Partition Coefficient (xlogp) 5.1
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C21H25BrN2O2S
IUPAC Name
2-[4-[[3-(4-bromophenyl)-1,2-benzothiazol-6-yl]oxy]butyl-ethylamino]ethanol
Canonical SMILES
CCN(CCCCOC1=CC2=C(C=C1)C(=NS2)C3=CC=C(C=C3)Br)CCO
InChI
InChI=1S/C21H25BrN2O2S/c1-2-24(12-13-25)11-3-4-14-26-18-9-10-19-20(15-18)27-23-21(19)16-5-7-17(22)8-6-16/h5-10,15,25H,2-4,11-14H2,1H3
InChIKey
XHOKJNHLSGAYJL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10138707
TTD ID
D0Z3CK

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.