Details of the Drug

General Information of Drug (ID: DM92BXN)

• Drug Name: SB-435495

Indication

Disease Entry	ICD 11	Status	REF
Arteriosclerosis	BD40	Discontinued in Phase 1	[1]

• #Ro5 Violations (Lipinski): 3:
  Molecular Weight (mw); 720.8
  Logarithm of the Partition Coefficient (xlogp); 6.5
  Rotatable Bond Count (rotbonds); 15
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 9
• Chemical Identifiers:
  Formula: C38H40F4N6O2S
  IUPAC Name: N-[2-(diethylamino)ethyl]-2-[2-[(4-fluorophenyl)methylsulfanyl]-5-[(1-methylpyrazol-4-yl)methyl]-4-oxopyrimidin-1-yl]-N-[[4-[4-(trifluoromethyl)phenyl]phenyl]methyl]acetamide
  Canonical SMILES: CCN(CC)CCN(CC1=CC=C(C=C1)C2=CC=C(C=C2)C(F)(F)F)C(=O)CN3C=C(C(=O)N=C3SCC4=CC=C(C=C4)F)CC5=CN(N=C5)C
  InChI: InChI=1S/C38H40F4N6O2S/c1-4-46(5-2)18-19-47(23-27-6-10-30(11-7-27)31-12-14-33(15-13-31)38(40,41)42)35(49)25-48-24-32(20-29-21-43-45(3)22-29)36(50)44-37(48)51-26-28-8-16-34(39)17-9-28/h6-17,21-22,24H,4-5,18-20,23,25-26H2,1-3H3
  InChIKey: VGIQUSQBXZXBGW-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 10417440
  CAS Number: 304694-39-1
  TTD ID: D09NBM

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Phospholipase A2 (PLA2G1B)	TT9V5JH	PA21B_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
Phospholipase A2 (PLA2G1B)	DTT	PLA2G1B	2.65E-01	-0.08	-0.21

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 800015443)
• [2] The effect of lipoprotein-associated phospholipase A2 deficiency on pulmonary allergic responses in Aspergillus fumigatus sensitized mice. Respir Res. 2012 Nov 12;13:100.