edicotinib   

GtoPdb Ligand ID: 8942

Synonyms: JNJ-40346527 | JNJ40346527 | US8497376, 15
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.
2D Structure
Click here for structure editor
Physico-chemical Properties
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
SMILES / InChI / InChIKey
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)
InChI Key BNVPFDRNGHMRJS-UHFFFAOYSA-N
Classification
Compound class Synthetic organic
IUPAC Name
4-cyano-N-[2-(4,4-dimethylcyclohex-1-en-1-yl)-6-(2,2,6,6-tetramethyloxan-4-yl)pyridin-3-yl]-1H-imidazole-2-carboxamide
International Nonproprietary Names
INN number INN
10756 edicotinib
Synonyms
JNJ-40346527 | JNJ40346527 | US8497376, 15
Comments
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.
Database Links
BindingDB Ligand 98634
CAS Registry No. 1142363-52-7 (source: WHO INN record)
GtoPdb PubChem SID 310264723
PubChem CID 25230468
Search Google for chemical match using the InChIKey BNVPFDRNGHMRJS-UHFFFAOYSA-N
Search Google for chemicals with the same backbone BNVPFDRNGHMRJS
Search PubMed clinical trials edicotinib
Search PubMed titles edicotinib
Search PubMed titles/abstracts edicotinib
Search UniChem for chemical match using the InChIKey BNVPFDRNGHMRJS-UHFFFAOYSA-N
Search UniChem for chemicals with the same backbone BNVPFDRNGHMRJS