edicotinib   Click here for help

GtoPdb Ligand ID: 8942

Synonyms: JNJ-40346527 | JNJ40346527 | US8497376, 15
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Edicotinib (PRV-6527; previously JNJ-40346527) was identified in a medicinal-chemistry lead optimization study to develop oral, selective CSF1R kinase inhibitors. The chemical structure is compound I-S in patent US20140045789 [2]. PubChem CID 25230468 is a tautomer which is also claimed in the patent.
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 2
Rotatable bonds 5
Topological polar surface area 103.69
Molecular weight 461.28
XLogP 4.84
No. Lipinski's rules broken 0
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Canonical SMILES N#Cc1c[nH]c(n1)C(=O)Nc1ccc(nc1C1=CCC(CC1)(C)C)C1CC(C)(C)OC(C1)(C)C
Isomeric SMILES N#Cc1c[nH]c(n1)C(=O)Nc1ccc(nc1C1=CCC(CC1)(C)C)C1CC(C)(C)OC(C1)(C)C
InChI InChI=1S/C27H35N5O2/c1-25(2)11-9-17(10-12-25)22-21(32-24(33)23-29-16-19(15-28)30-23)8-7-20(31-22)18-13-26(3,4)34-27(5,6)14-18/h7-9,16,18H,10-14H2,1-6H3,(H,29,30)(H,32,33)
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
10756 edicotinib
Synonyms Click here for help
JNJ-40346527 | JNJ40346527 | US8497376, 15
Database Links Click here for help
BindingDB Ligand 98634
CAS Registry No. 1142363-52-7 (source: WHO INN record)
GtoPdb PubChem SID 310264723
PubChem CID 25230468
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