Details of the Drug

General Information of Drug (ID: DMGH1LX)

• Drug Name: BMS-509744
• Synonyms: BMS-509744; 439575-02-7; BMS 509744; CHEMBL209148; N-(5-((5-(4-Acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl)thio)thiazol-2-yl)-4-(((3,3-dimethylbutan-2-yl)amino)methyl)benzamide; N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide; GTPL9994; SCHEMBL14460651; KS-00001CVA; CHEBI:91404; MolPort-039-101-283; C32H41N5O4S2; BMS509744; BDBM50186460; 3499AH; compound 3 [PMID:16682193]; AKOS025142036; NCGC00229512-02; NCGC00229512-01

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 623.8
  Logarithm of the Partition Coefficient (xlogp); 5.1
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C32H41N5O4S2
  IUPAC Name: N-[5-[5-(4-acetylpiperazine-1-carbonyl)-4-methoxy-2-methylphenyl]sulfanyl-1,3-thiazol-2-yl]-4-[(3,3-dimethylbutan-2-ylamino)methyl]benzamide
  Canonical SMILES: CC1=CC(=C(C=C1SC2=CN=C(S2)NC(=O)C3=CC=C(C=C3)CNC(C)C(C)(C)C)C(=O)N4CCN(CC4)C(=O)C)OC
  InChI: InChI=1S/C32H41N5O4S2/c1-20-16-26(41-7)25(30(40)37-14-12-36(13-15-37)22(3)38)17-27(20)42-28-19-34-31(43-28)35-29(39)24-10-8-23(9-11-24)18-33-21(2)32(4,5)6/h8-11,16-17,19,21,33H,12-15,18H2,1-7H3,(H,34,35,39)
  InChIKey: ZHXNIYGJAOPMSO-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11467730
  ChEBI ID: CHEBI:91404
  CAS Number: 439575-02-7
  TTD ID: D04PEI

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.