ATI-50001   Click here for help

GtoPdb Ligand ID: 12317

Synonyms: ATI-501 | ATI50001 | ATI501 | example 103 [WO2007070872A1]
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: ATI-50001 (ATI-501) is an orally bioactive kinase inhibitor, with selectivity for Janus kinases (JAK) 1/3. It was claimed in Rigel Pharmaceuticals' 2007 patent WO2007070872A1 [1], but it was later developed by Aclaris Therapeutics.
2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 7
Hydrogen bond donors 4
Rotatable bonds 8
Topological polar surface area 149.3
Molecular weight 451.2
XLogP 1.5
No. Lipinski's rules broken 0
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Canonical SMILES COc1cc(Nc2nc(NC3C4C=CC(C3C(=O)N)C4)c3c(n2)nc[nH]3)cc(c1OC)OC
Isomeric SMILES COc1cc(cc(c1OC)OC)Nc1nc2c(c(n1)NC1C3CC(C1C(=O)N)C=C3)[nH]cn2
InChI InChI=1S/C22H25N7O4/c1-31-13-7-12(8-14(32-2)18(13)33-3)26-22-28-20-17(24-9-25-20)21(29-22)27-16-11-5-4-10(6-11)15(16)19(23)30/h4-5,7-11,15-16H,6H2,1-3H3,(H2,23,30)(H3,24,25,26,27,28,29)
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
ATI-501 | ATI50001 | ATI501 | example 103 [WO2007070872A1]
Database Links Click here for help
CAS Registry No. 942137-77-1 (source: PubChem)
GtoPdb PubChem SID 479821108
PubChem CID 23585272
Search Google for chemical match using the InChIKey NDUGGMXIZKDJRM-UHFFFAOYSA-N
Search Google for chemicals with the same backbone NDUGGMXIZKDJRM
UniChem Compound Search for chemical match using the InChIKey NDUGGMXIZKDJRM-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey NDUGGMXIZKDJRM-UHFFFAOYSA-N