Details of the Drug

General Information of Drug (ID: DMZN7YT)

Drug Name
SC-795
Synonyms
SC-795; CHEMBL303954; SCHEMBL992314; XNYMOOHZPFZFJE-OAQYLSRUSA-N; 1,1,1-Trifluoro-3-{(3-phenoxy-phenyl)-[3-(1,1,2,2-tetrafluoro-ethoxy)-benzyl]-amino}-propan-2-ol; BDBM50094519; (2R)-3-[(3-phenoxyphenyl)-[[3-(1,1,2,2-tetrafluoroethoxy) phenyl]methyl]amino]-1,1,1-trifluoro-2-propanol; (R)-3-((3-(1,1,2,2-tetrafluoroethoxy)benzyl)(3-phenoxyphenyl)amino)-1,1,1-trifluoropropan-2-ol; (R)-1,1,1-trifluoro-3-((3-phenoxyphenyl)(3-(1,1,2,2-tetrafluoroethoxy)benzyl)amino)propan-2-ol
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): 3 Molecular Weight (mw) 503.4
Logarithm of the Partition Coefficient (xlogp) 7.2
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C24H20F7NO3
IUPAC Name
(2R)-1,1,1-trifluoro-3-[3-phenoxy-N-[[3-(1,1,2,2-tetrafluoroethoxy)phenyl]methyl]anilino]propan-2-ol
Canonical SMILES
C1=CC=C(C=C1)OC2=CC=CC(=C2)N(CC3=CC(=CC=C3)OC(C(F)F)(F)F)C[C@H](C(F)(F)F)O
InChI
InChI=1S/C24H20F7NO3/c25-22(26)24(30,31)35-20-11-4-6-16(12-20)14-32(15-21(33)23(27,28)29)17-7-5-10-19(13-17)34-18-8-2-1-3-9-18/h1-13,21-22,33H,14-15H2/t21-/m1/s1
InChIKey
XNYMOOHZPFZFJE-OAQYLSRUSA-N
Cross-matching ID
PubChem CID
9806102
CAS Number
315229-16-4
TTD ID
D04WPM

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Cholesteryl ester transfer protein (CETP) TTFQAYR CETP_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
Cholesteryl ester transfer protein (CETP) DTT CETP 8.86E-01 -0.1 -0.6
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of new cholesteryl ester transfer protein inhibitors via ligand-based pharmacophore modeling and QSAR analysis followed by synthetic expl... Eur J Med Chem. 2010 Apr;45(4):1598-617.