CENICRIVIROC MESYLATE

Search structure
Synonyms:
Status: Phase 1
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: R96TV84T21

Structure
InChI Key IXPBPUPDRDCRSY-YLZLUMLXSA-N
Smile 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
- 0-3 - - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
HIV Infections 1 D015658 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEMBL CHEMBL2105686
FDA SRS R96TV84T21
SureChEMBL SCHEMBL3459507
CONTENTS