BMS-986142   Click here for help

GtoPdb Ligand ID: 9857

Synonyms: BMS986142 | compound 14f [PMID: 27583770]
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: BMS-986142 is a potent, highly selective and reversible small molecule BTK inhibitor [2-3], that is being investigated for anti-inflammatory potential [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 5
Hydrogen bond donors 3
Rotatable bonds 4
Topological polar surface area 122.59
Molecular weight 572.22
XLogP 6.77
No. Lipinski's rules broken 1
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Canonical SMILES Fc1cc(C(=O)N)c2c(c1c1cccc(c1C)n1c(=O)c3cccc(c3n(c1=O)C)F)c1CCC(Cc1[nH]2)C(O)(C)C
Isomeric SMILES Fc1cc(C(=O)N)c2c(c1c1cccc(c1C)n1c(=O)c3cccc(c3n(c1=O)C)F)c1CC[C@@H](Cc1[nH]2)C(O)(C)C
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
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
BMS986142 | compound 14f [PMID: 27583770]
Database Links Click here for help
GtoPdb PubChem SID 363894151
PubChem CID 86582336
RCSB PDB Ligand 73T
Search Google for chemical match using the InChIKey ZRYMMWAJAFUANM-INIZCTEOSA-N
Search Google for chemicals with the same backbone ZRYMMWAJAFUANM
SynPHARM 84961 (in complex with Bruton tyrosine kinase)
UniChem Compound Search for chemical match using the InChIKey ZRYMMWAJAFUANM-INIZCTEOSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZRYMMWAJAFUANM-INIZCTEOSA-N