brepocitinib   Click here for help

GtoPdb Ligand ID: 10459

Synonyms: compound 23 [PMID: 30113844] | PF-06700841 | PF06700841
PDB Ligand Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Brepocitinib (PF-06700841) is a dual Janus kinase 1 (JAK1) and TYK2 inhibitor [1]. It is proposed for treating autoimmune and other inflammatory conditions. Brepocitinib is a Type 1 ATP site inhibitor.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 1
Rotatable bonds 5
Topological polar surface area 79.18
Molecular weight 389.18
XLogP 2.37
No. Lipinski's rules broken 0
SMILES / InChI / InChIKey
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Canonical SMILES O=C(C1CC1(F)F)N1C2CCC1CN(C2)c1ccnc(n1)Nc1cnn(c1)C
Isomeric SMILES O=C([C@@H]1CC1(F)F)N1[C@@H]2CC[C@H]1CN(C2)c1ccnc(n1)Nc1cnn(c1)C
InChI InChI=1S/C18H21F2N7O/c1-25-8-11(7-22-25)23-17-21-5-4-15(24-17)26-9-12-2-3-13(10-26)27(12)16(28)14-6-18(14,19)20/h4-5,7-8,12-14H,2-3,6,9-10H2,1H3,(H,21,23,24)/t12-,13+,14-/m0/s1
InChI Key BUWBRTXGQRBBHG-MJBXVCDLSA-N
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
[(1S)-2,2-difluorocyclopropyl]-[(1S,5R)-3-[2-[(1-methylpyrazol-4-yl)amino]pyrimidin-4-yl]-3,8-diazabicyclo[3.2.1]octan-8-yl]methanone
International Nonproprietary Names Click here for help
INN number INN
11169 brepocitinib
Synonyms Click here for help
compound 23 [PMID: 30113844] | PF-06700841 | PF06700841
Database Links Click here for help
CAS Registry No. 1883299-62-4 (source: WHO INN record)
GtoPdb PubChem SID 385612219
PubChem CID 118878093
RCSB PDB Ligand G4J
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