Details of the Drug

General Information of Drug (ID: DMVESTF)

• Drug Name: BAY-38-1315
• Synonyms: BAY-19-4789

Indication

Disease Entry	ICD 11	Status	REF
Arteriosclerosis	BD40	Preclinical	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 501.5
  Logarithm of the Partition Coefficient (xlogp); 7.6
  Rotatable Bond Count (rotbonds); 4
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C29H28F5NO
  IUPAC Name: (5S)-4-(4-fluorophenyl)-3-[(S)-fluoro-[4-(trifluoromethyl)phenyl]methyl]-2-propan-2-ylspiro[6,8-dihydro-5H-quinoline-7,1'-cyclobutane]-5-ol
  Canonical SMILES: CC(C)C1=NC2=C([C@H](CC3(C2)CCC3)O)C(=C1[C@H](C4=CC=C(C=C4)C(F)(F)F)F)C5=CC=C(C=C5)F
  InChI: InChI=1S/C29H28F5NO/c1-16(2)27-25(26(31)18-4-8-19(9-5-18)29(32,33)34)23(17-6-10-20(30)11-7-17)24-21(35-27)14-28(12-3-13-28)15-22(24)36/h4-11,16,22,26,36H,3,12-15H2,1-2H3/t22-,26-/m0/s1
  InChIKey: HNPNOKPKJPAVPV-NVQXNPDNSA-N
• Cross-matching ID:
  PubChem CID: 46880878
  TTD ID: D05QXT

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 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

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 800017234)
• [2] Chromanol derivatives--a novel class of CETP inhibitors. Bioorg Med Chem Lett. 2011 Jan 1;21(1):488-91.