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
Structure
3D MOL 2D MOL
#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
CHEMBL91404
CAS Number
439575-02-7
TTD ID
D04PEI
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

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]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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