INCB8761   Click here for help

GtoPdb Ligand ID: 9032

Synonyms: compound 17 [PMID: 24900280] | INCB-8761 | PF-4136309 | PF4136309
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: INCB8761 is a CCR2 antagonist. Pharmacological targeting of the CCL2/CCR2 axis is predicted to be an effective immunotherapeutic strategy to reduce the inflammatory monocyte recruitment which appears to underlie pancreatic cancer progression [1].
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 9
Hydrogen bond donors 3
Rotatable bonds 10
Topological polar surface area 120.34
Molecular weight 568.24
XLogP 2.09
No. Lipinski's rules broken 0
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Canonical SMILES O=C(N1CCC(C1)NC1CCC(CC1)(O)c1ccc(cn1)c1ncccn1)CNC(=O)c1cccc(c1)C(F)(F)F
Isomeric SMILES O=C(N1CC[C@@H](C1)NC1CCC(CC1)(O)c1ccc(cn1)c1ncccn1)CNC(=O)c1cccc(c1)C(F)(F)F
InChI InChI=1S/C29H31F3N6O3/c30-29(31,32)21-4-1-3-19(15-21)27(40)36-17-25(39)38-14-9-23(18-38)37-22-7-10-28(41,11-8-22)24-6-5-20(16-35-24)26-33-12-2-13-34-26/h1-6,12-13,15-16,22-23,37,41H,7-11,14,17-18H2,(H,36,40)/t22?,23-,28?/m0/s1
Classification Click here for help
Compound class Synthetic organic
IUPAC Name Click here for help
Synonyms Click here for help
compound 17 [PMID: 24900280] | INCB-8761 | PF-4136309 | PF4136309
Database Links Click here for help
Specialist databases
GPCRdb Ligand INCB8761
Other databases
BindingDB Ligand 50382932
CAS Registry No. 1341224-83-6 (source: PubChem)
ChEMBL Ligand CHEMBL2029422
GtoPdb PubChem SID 315661117
PubChem CID 11192346
Search Google for chemical match using the InChIKey ZNSVOHSYDRPBGI-CBQRAPNFSA-N
Search Google for chemicals with the same backbone ZNSVOHSYDRPBGI
UniChem Compound Search for chemical match using the InChIKey ZNSVOHSYDRPBGI-CBQRAPNFSA-N
UniChem Connectivity Search for chemical match using the InChIKey ZNSVOHSYDRPBGI-CBQRAPNFSA-N