BMS-986165   

GtoPdb Ligand ID: 10432

Synonyms: BMS986165 | compound 11 [PMID: 31318208} | deucravacitinib (proposed INN) | Tyk2-IN-4
Compound class: Synthetic organic
Comment: BMS-986165 is a selective, orally active, allosteric inhibitor of the Janus kinase family enzyme, tyrosine kinase 2 (TYK2) [2,4]. The deuteromethyl amide group confers selectivity by virtue of binding to a pocket in the TYK2 JH2 ligand binding domain.
2D Structure
Click here for structure editor
Physico-chemical Properties
Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 9
Topological polar surface area 135.95
Molecular weight 422.18
XLogP 1.16
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
Canonical SMILES CNC(=O)c1nnc(cc1Nc1cccc(c1OC)c1ncn(n1)C)NC(=O)C1CC1
Isomeric SMILES COc1c(cccc1c1ncn(n1)C)Nc1cc(nnc1C(=O)NC([2H])([2H])[2H])NC(=O)C1CC1
InChI InChI=1S/C20H22N8O3/c1-21-20(30)16-14(9-15(25-26-16)24-19(29)11-7-8-11)23-13-6-4-5-12(17(13)31-3)18-22-10-28(2)27-18/h4-6,9-11H,7-8H2,1-3H3,(H,21,30)(H2,23,24,25,29)/i1D3
InChI Key BZZKEPGENYLQSC-FIBGUPNXSA-N
Classification
Compound class Synthetic organic
IUPAC Name
6-(cyclopropanecarbonylamino)-4-[2-methoxy-3-(1-methyl-1,2,4-triazol-3-yl)anilino]-N-(trideuteriomethyl)pyridazine-3-carboxamide
Synonyms
BMS986165 | compound 11 [PMID: 31318208} | deucravacitinib (proposed INN) | Tyk2-IN-4
Database Links
CAS Registry No. 1609392-27-9 (source: PubChem)
GtoPdb PubChem SID 385612192
PubChem CID 134821691
Search Google for chemical match using the InChIKey BZZKEPGENYLQSC-FIBGUPNXSA-N
Search Google for chemicals with the same backbone BZZKEPGENYLQSC
Search UniChem for chemical match using the InChIKey BZZKEPGENYLQSC-FIBGUPNXSA-N
Search UniChem for chemicals with the same backbone BZZKEPGENYLQSC