Details of the Drug

General Information of Drug (ID: DM6Y1QF)

• Drug Name: BMS-488516

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Investigative	[1]

• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 621.9
  Logarithm of the Partition Coefficient (xlogp); 5.4
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C33H43N5O3S2
  IUPAC Name: N-[5-[[3-(4-acetylpiperazine-1-carbonyl)-4,5-dimethylphenyl]methylsulfanyl]-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide
  Canonical SMILES: CC1=CC(=CC(=C1C)C(=O)N2CCN(CC2)C(=O)C)CSC3=CN=C(S3)NC(=O)C4=CC=C(C=C4)CNC(C)C(C)(C)C
  InChI: InChI=1S/C33H43N5O3S2/c1-21-16-26(17-28(22(21)2)31(41)38-14-12-37(13-15-38)24(4)39)20-42-29-19-35-32(43-29)36-30(40)27-10-8-25(9-11-27)18-34-23(3)33(5,6)7/h8-11,16-17,19,23,34H,12-15,18,20H2,1-7H3,(H,35,36,40)
  InChIKey: DQPJVNQWPBLBAB-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11527400
  TTD ID: D05RPN

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
T-cell-specific kinase (ITK)	TT3C80U	ITK_HUMAN	Inhibitor	[1]

References

• [1] Treatment of depersonalization with serotonin reuptake blockers. J Clin Psychopharmacol. 1990 Jun;10(3):200-3.