itacitinib   Click here for help

GtoPdb Ligand ID: 8364

Synonyms: Examlpe 294 [WO2011112662] | INCB-039110
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Itacitinib (INCB039110) is a potent and selective inhibitor of Janus kinase 1 (JAK1). Design and synthesis of this compound is claimed in patent WO2011112662 where it is Example 294 [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 1
Rotatable bonds 7
Topological polar surface area 119.62
Molecular weight 553.2
XLogP 2.28
No. Lipinski's rules broken 0
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Canonical SMILES N#CCC1(CN(C1)C1CCN(CC1)C(=O)c1ccnc(c1F)C(F)(F)F)n1ncc(c1)c1ncnc2c1cc[nH]2
Isomeric SMILES N#CCC1(CN(C1)C1CCN(CC1)C(=O)c1ccnc(c1F)C(F)(F)F)n1ncc(c1)c1ncnc2c1cc[nH]2
InChI InChI=1S/C26H23F4N9O/c27-20-18(1-7-32-22(20)26(28,29)30)24(40)37-9-3-17(4-10-37)38-13-25(14-38,5-6-31)39-12-16(11-36-39)21-19-2-8-33-23(19)35-15-34-21/h1-2,7-8,11-12,15,17H,3-5,9-10,13-14H2,(H,33,34,35)
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
10313 itacitinib
Synonyms Click here for help
Examlpe 294 [WO2011112662] | INCB-039110
Database Links Click here for help
GtoPdb PubChem SID 252166576
PubChem CID 53380437
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UniChem Compound Search for chemical match using the InChIKey KTBSXLIQKWEBRB-UHFFFAOYSA-N
UniChem Connectivity Search for chemical match using the InChIKey KTBSXLIQKWEBRB-UHFFFAOYSA-N