CENICRIVIROC MESYLATE

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Synonyms
Status
Molecule Category Salt-form
UNII R96TV84T21

Structure

InChI Key IXPBPUPDRDCRSY-YLZLUMLXSA-N
Smiles CCCCOCCOc1ccc(-c2ccc3c(c2)/C=C(/C(=O)Nc2ccc([S@@+]([O-])Cc4cncn4CCC)cc2)CCCN3CC(C)C)cc1.CS(=O)(=O)O
InChI
InChI=1S/C41H52N4O4S.CH4O3S/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;1-5(2,3)4/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46);1H3,(H,2,3,4)/b34-26+;/t50-;/m0./s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C42H56N4O7S2
Molecular Weight 793.06
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

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
- 0.1-5.9 - - -
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Homo sapiens
- 0.1-5.9 - - -
Human immunodeficiency virus 1
- 0.024-67 - - -

Cross References

Resources Reference
ChEMBL CHEMBL2105686
FDA SRS R96TV84T21
SureChEMBL SCHEMBL3459507
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