BMS-986142   

GtoPdb Ligand ID: 9857

Synonyms: BMS986142 | compound 14f [PMID: 27583770]
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].
2D Structure
Click here for structure editor
Physico-chemical Properties
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
SMILES / InChI / InChIKey
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
InChI Key ZRYMMWAJAFUANM-INIZCTEOSA-N
Download 2D Structure
Canonical SMILES Download
Isomeric SMILES Download
InChI standard identifier Download
InChI standard key Download

Molecular structure representations generated using Open Babel