Details of the Drug

General Information of Drug (ID: DMXIDWE)

Drug Name
BAY-60-5521
Synonyms CETP inhibitors (dyslipidemia), Bayer; Cholesteryl ester transfer protein inhibitors (dyslipidemia), Bayer
Indication
Disease Entry ICD 11 Status REF
Arteriosclerosis BD40 Phase 1 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 503.6
Logarithm of the Partition Coefficient (xlogp) 8.5
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C30H37F4NO
IUPAC Name
(5S)-4-cyclohexyl-2-cyclopentyl-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-7,7-dimethyl-6,8-dihydro-5H-quinolin-5-ol
Canonical SMILES
CC1(C[C@@H](C2=C(C1)N=C(C(=C2C3CCCCC3)[C@H](C4=CC=C(C=C4)C(F)(F)F)F)C5CCCC5)O)C
InChI
InChI=1S/C30H37F4NO/c1-29(2)16-22-25(23(36)17-29)24(18-8-4-3-5-9-18)26(28(35-22)20-10-6-7-11-20)27(31)19-12-14-21(15-13-19)30(32,33)34/h12-15,18,20,23,27,36H,3-11,16-17H2,1-2H3/t23-,27-/m0/s1
InChIKey
BHKIPHICFOJGLD-HOFKKMOUSA-N
Cross-matching ID
PubChem CID
11691871
ChEBI ID
CHEMBL1081288
CAS Number
893409-49-9
TTD ID
D00JQE
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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 [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Arteriosclerosis
ICD Disease Classification BD40
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 Trusted, scientifically sound profiles of drug programs, clinical trials, safety reports, and company deals, written by scientists. Springer. 2015. Adis Insight (drug id 800034993)
2 Single dose pharmacokinetics, pharmacodynamics, tolerability and safety of BAY 60-5521, a potent inhibitor of cholesteryl ester transfer protein. Br J Clin Pharmacol. 2012 Feb;73(2):210-8.