Details of the Drug

General Information of Drug (ID: DMZB8AJ)

Drug Name
BMS-986142
Synonyms
Unii-pjx9GH268R; UNII-PJX9GH268R; PJX9GH268R; CHEMBL3900554; 1643368-58-4; GTPL9857; SCHEMBL16319712; BMS986142; BDBM50194720; AKOS032954006; compound 14f [PMID: 27583770]; J3.563.199B; 73T; 6-Fluoro-5-(R)-(3-(S)-(8-Fluoro-1-Methyl-2,4-Dioxo-1,2-Dihydroquinazolin-3(4h)-Yl)-2-Methylphenyl)-2-(S)-(2-Hydroxypropan-2-Yl)-2,3,4,9-Tetrahydro-1h-Carbazole-8-Carboxamide; (7S)-3-fluoro-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
Indication
Disease Entry ICD 11 Status REF
Rheumatoid arthritis FA20 Phase 2 [1]
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 572.6
Logarithm of the Partition Coefficient (xlogp) 4.4
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C32H30F2N4O4
IUPAC Name
(7S)-3-fluoro-4-[3-(8-fluoro-1-methyl-2,4-dioxoquinazolin-3-yl)-2-methylphenyl]-7-(2-hydroxypropan-2-yl)-6,7,8,9-tetrahydro-5H-carbazole-1-carboxamide
Canonical SMILES
CC1=C(C=CC=C1N2C(=O)C3=C(C(=CC=C3)F)N(C2=O)C)C4=C(C=C(C5=C4C6=C(N5)C[C@H](CC6)C(C)(C)O)C(=O)N)F
InChI
InChI=1S/C32H30F2N4O4/c1-15-17(7-6-10-24(15)38-30(40)19-8-5-9-21(33)28(19)37(4)31(38)41)25-22(34)14-20(29(35)39)27-26(25)18-12-11-16(32(2,3)42)13-23(18)36-27/h5-10,14,16,36,42H,11-13H2,1-4H3,(H2,35,39)/t16-/m0/s1
InChIKey
ZRYMMWAJAFUANM-INIZCTEOSA-N
Cross-matching ID
PubChem CID
86582336
ChEBI ID
CHEMBL3900554
CAS Number
1643368-58-4
UNII
PJX9GH268R
DrugBank ID
DB15291
TTD ID
D08AOZ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Tyrosine-protein kinase BTK (ATK) TTGM6VW BTK_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 15 Disease of the musculoskeletal system/connective tissue
Disease Class ICD-11: FA20 Rheumatoid arthritis
The Studied Tissue Synovial tissue
The Studied Disease Rheumatoid arthritis [ICD-11:FA20]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Tyrosine-protein kinase BTK (ATK) DTT BTK 3.54E-01 0.24 0.56
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Clinical pipeline report, company report or official report of the Pharmaceutical Research and Manufacturers of America (PhRMA)