ifidancitinib   Click here for help

GtoPdb Ligand ID: 10638

Synonyms: A-301 | ATI-50002 | ATI-502
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: The chemical structure that was submitted to the WHO for the INN ifidancitinib matches one of the that are claimed as Janus kinase (JAK) inhibitors in Rigel Pharmaceuticals' patent WO2012015972A1 [1]. Structurally ifidancitinib is identical to fosifidancitinib (fosifidancitinib) but without the phosphate group. The closest structural match in the patent is example I-221 but this has deuterium iotopes replacing some of the hydrogens on methylanilino group. This compound has been matched to ATI-502 which was developed as a topical agent for dermatological applications.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 4
Hydrogen bond donors 3
Rotatable bonds 5
Topological polar surface area 105.07
Molecular weight 395.14
XLogP 3.11
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(Nc2ncc(c(n2)Nc2ccc3c(c2)[nH]c(=O)o3)C)cc(c1F)C
Isomeric SMILES COc1cc(Nc2ncc(c(n2)Nc2ccc3c(c2)[nH]c(=O)o3)C)cc(c1F)C
InChI InChI=1S/C20H18FN5O3/c1-10-6-13(8-16(28-3)17(10)21)24-19-22-9-11(2)18(26-19)23-12-4-5-15-14(7-12)25-20(27)29-15/h4-9H,1-3H3,(H,25,27)(H2,22,23,24,26)
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
11232 ifidancitinib
Synonyms Click here for help
A-301 | ATI-50002 | ATI-502
Database Links Click here for help
CAS Registry No. 1236667-40-5 (source: WHO INN record)
ChEMBL Ligand CHEMBL4594441
GtoPdb PubChem SID 404859085
PubChem CID 46851625
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UniChem Compound Search for chemical match using the InChIKey OYFMQDVLFYKOPZ-UHFFFAOYSA-N
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