cenicriviroc   Click here for help

GtoPdb Ligand ID: 801

Synonyms: TAK 652 | TAK-652 | TAK652 | TBR-652
Immunopharmacology Ligand
Compound class: Synthetic organic
Comment: Cenicriviroc is a C-C motif chemokine receptor-2/5 (CCR2/5) antagonist. It was primarily designed for anti-inflammatory potential, but it also has antifibrotic effects, and acts as an entry inhibitor for HIV infection (via CCR5 antagonism).
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2D Structure
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Physico-chemical Properties
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Hydrogen bond acceptors 6
Hydrogen bond donors 1
Rotatable bonds 18
Topological polar surface area 104.9
Molecular weight 696.37
XLogP 7.04
No. Lipinski's rules broken 2
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Canonical SMILES CCCCOCCOc1ccc(cc1)c1ccc2c(c1)C=C(CCCN2CC(C)C)C(=O)Nc1ccc(cc1)S(=O)Cc1cncn1CCC
Isomeric SMILES CCCCOCCOc1ccc(cc1)c1ccc2c(c1)C=C(CCCN2CC(C)C)C(=O)Nc1ccc(cc1)[S@@](=O)Cc1cncn1CCC
InChI InChI=1S/C41H52N4O4S/c1-5-7-22-48-23-24-49-38-15-10-32(11-16-38)33-12-19-40-35(25-33)26-34(9-8-21-44(40)28-31(3)4)41(46)43-36-13-17-39(18-14-36)50(47)29-37-27-42-30-45(37)20-6-2/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1
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
9294 cenicriviroc
Synonyms Click here for help
TAK 652 | TAK-652 | TAK652 | TBR-652
Database Links Click here for help
Specialist databases
GPCRdb Ligand cenicriviroc
Other databases
BindingDB Ligand 50184403
CAS Registry No. 497223-25-3 (source: Scifinder)
ChEMBL Ligand CHEMBL2110727
GtoPdb PubChem SID 135651229
PubChem CID 11285792
Search Google for chemical match using the InChIKey PNDKCRDVVKJPKG-WHERJAGFSA-N
Search Google for chemicals with the same backbone PNDKCRDVVKJPKG
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UniChem Compound Search for chemical match using the InChIKey PNDKCRDVVKJPKG-WHERJAGFSA-N
UniChem Connectivity Search for chemical match using the InChIKey PNDKCRDVVKJPKG-WHERJAGFSA-N
Wikipedia Cenicriviroc