Details of the Drug

General Information of Drug (ID: DM1I578)

Drug Name
PMID9003518C3
Synonyms GTPL6720; BDBM50055641
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): 2 Molecular Weight (mw) 446.8
Logarithm of the Partition Coefficient (xlogp) 9.9
Rotatable Bond Count (rotbonds) 16
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C29H50OS
IUPAC Name
2,2-dimethyl-3-[(3E,7E,11E)-3,7,12-trimethyl-14-(6-methylhept-5-en-2-ylsulfanyl)tetradeca-3,7,11-trienyl]oxirane
Canonical SMILES
CC(CCC=C(C)C)SCC/C(=C/CC/C=C(\\C)/CC/C=C(\\C)/CCC1C(O1)(C)C)/C
InChI
InChI=1S/C29H50OS/c1-23(2)13-11-18-27(6)31-22-21-26(5)15-10-9-14-24(3)16-12-17-25(4)19-20-28-29(7,8)30-28/h13-15,17,27-28H,9-12,16,18-22H2,1-8H3/b24-14+,25-17+,26-15+
InChIKey
CRZHANPLXOIADK-YNWRIEOZSA-N
Cross-matching ID
PubChem CID
10095126
TTD ID
D0K3TQ

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 Synthesis and inhibition studies of sulfur-substituted squalene oxide analogues as mechanism-based inhibitors of 2,3-oxidosqualene-lanosterol cyclase. J Med Chem. 1997 Jan 17;40(2):201-9.