deucravacitinib   Click here for help

GtoPdb Ligand ID: 10432

Synonyms: BMS-986165 | BMS986165 | compound 11 [PMID: 31318208} | Sotyktu® | Tyk2-IN-4
Approved drug Immunopharmacology Ligand
deucravacitinib is an approved drug (FDA (2022), EMA (2023))
Compound class: Synthetic organic
Comment: Deucravacitinib (BMS-986165) is a selective, orally active, allosteric inhibitor of the Janus kinase family enzyme, tyrosine kinase 2 (TYK2) [2,5]. The deuteromethyl amide group confers selectivity by virtue of binding to a pocket in the TYK2 JH2 pseudokinase domain.
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2D Structure
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Physico-chemical Properties
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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
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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
Classification Click here for help
Compound class Synthetic organic
Approved drug? Yes (FDA (2022), EMA (2023))
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
11342 deucravacitinib
Synonyms Click here for help
BMS-986165 | BMS986165 | compound 11 [PMID: 31318208} | Sotyktu® | Tyk2-IN-4
Database Links Click here for help
CAS Registry No. 1609392-27-9 (source: PubChem)
GtoPdb PubChem SID 385612192
PubChem CID 134821691
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