CENICRIVIROC

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Synonyms
Status
Molecule Category Free-form
UNII 15C116UA4Y

Structure

InChI Key PNDKCRDVVKJPKG-WHERJAGFSA-N
Smiles CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1
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

Physicochemical Descriptors

Property Name Value
Molecular Formula C41H52N4O4S
Molecular Weight 696.96
AlogP 8.74
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 1.0
Number of Rotational Bond 17.0
Polar Surface Area 85.69
Molecular species NEUTRAL
Aromatic Rings 4.0
Heavy Atoms 50.0

Pharmacology

Mechanism of Action Action Reference
C-C chemokine receptor type 2 antagonist ANTAGONIST PubMed PubMed PubMed
Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Membrane receptor Family A G protein-coupled receptor Peptide receptor (family A GPCR) Chemokine receptor CC chemokine receptor
- 0.25-5.9 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 3.1-5.9 - - -
Human immunodeficiency virus 1
0.061 - - - -
Mus musculus
- 0.25 - - -

Target Conservation

Protein: C-C chemokine receptor type 2
Description: C-C chemokine receptor type 2
Organism : Homo sapiens
P41597 ENSG00000121807
Protein: C-C chemokine receptor type 5
Description: C-C chemokine receptor type 5
Organism : Homo sapiens
P51681 ENSG00000160791

Cross References

Resources Reference
ChEBI 149636
ChEMBL CHEMBL2110727
DrugBank DB11758
FDA SRS 15C116UA4Y
Guide to Pharmacology 801
PubChem 11285792
SureChEMBL SCHEMBL3157748
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