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.
Click here for help
2D Structure
Click here for help
Click here for structure editor
Physico-chemical Properties
Click here for help
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
Click here for help
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
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
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
Search Google for chemical match using the InChIKey BUWBRTXGQRBBHG-MJBXVCDLSA-N
Search Google for chemicals with the same backbone BUWBRTXGQRBBHG
Search PubMed clinical trials brepocitinib
Search PubMed titles brepocitinib
Search PubMed titles/abstracts brepocitinib
UniChem Compound Search for chemical match using the InChIKey BUWBRTXGQRBBHG-MJBXVCDLSA-N
UniChem Connectivity Search for chemical match using the InChIKey BUWBRTXGQRBBHG-MJBXVCDLSA-N