Details of the Drug

General Information of Drug (ID: DMQA7ZS)

Drug Name
Trisnorsqualene difluoromethylidene
Synonyms Trisnorsqualene difluoromethylidene; CHEMBL457687; SCHEMBL9152042; SCHEMBL9152035
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): 2 Molecular Weight (mw) 418.6
Logarithm of the Partition Coefficient (xlogp) 10.8
Rotatable Bond Count (rotbonds) 15
Hydrogen Bond Donor Count (hbonddonor) 0
Hydrogen Bond Acceptor Count (hbondacc) 2
Chemical Identifiers
Formula
C28H44F2
IUPAC Name
(5E,9E,13E,17E)-1,1-difluoro-5,9,14,18,22-pentamethyltricosa-1,5,9,13,17,21-hexaene
Canonical SMILES
CC(=CCC/C(=C/CC/C(=C/CC/C=C(\\C)/CC/C=C(\\C)/CCC=C(F)F)/C)/C)C
InChI
InChI=1S/C28H44F2/c1-23(2)13-9-16-26(5)19-10-17-24(3)14-7-8-15-25(4)18-11-20-27(6)21-12-22-28(29)30/h13-15,19-20,22H,7-12,16-18,21H2,1-6H3/b24-14+,25-15+,26-19+,27-20+
InChIKey
VSXSIZULFIRURF-OGDZRKEVSA-N
Cross-matching ID
PubChem CID
15119643
TTD ID
D03RKP

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Squalene monooxygenase (SQLE) TTE14XG ERG1_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Squalene monooxygenase (SQLE) DTT SQLE 7.14E-03 0.45 2.51
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Ellagitannins and hexahydroxydiphenoyl esters as inhibitors of vertebrate squalene epoxidase. J Nat Prod. 2001 Aug;64(8):1010-4.