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]
Structure
3D MOL 2D MOL
#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
ChEBI ID
CHEMBL382362
TTD ID
D05RPN
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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.