ivarmacitinib   Click here for help

GtoPdb Ligand ID: 11878

Synonyms: example 34 [WO2013091539A1] [4] | SHR-0302 | SHR0302
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Ivarmacitinib (SHR0302) is an oral Janus kinase (JAK) inhibitor, with selectivity for JAK1. It is being investigated for anti-inflammatory potential in auto-inflammatory diseases [2-3,5]. Likely to be administered as the bisulfate salt as outlined in patent WO2014194741A1 [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 8
Hydrogen bond donors 2
Rotatable bonds 6
Topological polar surface area 140.4
Molecular weight 414.16
XLogP 1.7
No. Lipinski's rules broken 0
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Canonical SMILES COc1nsc(n1)NC(=O)N1C[C@@H]2[C@H](C1)CC(C2)N(c1ncnc2c1cc[nH]2)C
Isomeric SMILES CN(C1C[C@@H]2CN(C[C@@H]2C1)C(=O)Nc1nc(ns1)OC)c1ncnc2c1cc[nH]2
InChI InChI=1S/C18H22N8O2S/c1-25(15-13-3-4-19-14(13)20-9-21-15)12-5-10-7-26(8-11(10)6-12)18(27)23-17-22-16(28-2)24-29-17/h3-4,9-12H,5-8H2,1-2H3,(H,19,20,21)(H,22,23,24,27)/t10-,11+,12?
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
International Nonproprietary Names Click here for help
INN number INN
11823 ivarmacitinib
Synonyms Click here for help
example 34 [WO2013091539A1] [4] | SHR-0302 | SHR0302
Database Links Click here for help
CAS Registry No. 1445987-21-2 (source: WHO INN record)
GtoPdb PubChem SID 461663434
PubChem CID 71622431
Search Google for chemical match using the InChIKey DNBCBAXDWNDRNO-FOSCPWQOSA-N
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UniChem Compound Search for chemical match using the InChIKey DNBCBAXDWNDRNO-FOSCPWQOSA-N
UniChem Connectivity Search for chemical match using the InChIKey DNBCBAXDWNDRNO-FOSCPWQOSA-N