Cenicriviroc mesylateProduct ingredient for Cenicriviroc
- Name
- Cenicriviroc mesylate
- Drug Entry
- Cenicriviroc
Cenicriviroc has been used in trials studying the treatment of HIV-infection/AIDS, AIDS Dementia Complex, Nonalcoholic Steatohepatitis, Human Immunodeficiency Virus, and HIV-1-Associated Cognitive Motor Complex.
- Accession Number
- DBSALT002066
- Structure
Structure for Cenicriviroc mesylate (DBSALT002066)
- Synonyms
- Cenicriviroc mesylate
- External IDs
- TAK-652 / TBR-652
- UNII
- R96TV84T21
- CAS Number
- 497223-28-6
- Weight
- Average: 793.05
Monoisotopic: 792.359042507 - Chemical Formula
- C42H56N4O7S2
- InChI Key
- IXPBPUPDRDCRSY-YLZLUMLXSA-N
- 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
- IUPAC Name
- (5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-{4-[(S)-(1-propyl-1H-imidazol-5-yl)methanesulfinyl]phenyl}-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide; methanesulfonic acid
- SMILES
- CS(O)(=O)=O.CCCCOCCOC1=CC=C(C=C1)C1=CC2=C(C=C1)N(CC(C)C)CCC\C(=C/2)C(=O)NC1=CC=C(C=C1)[S@@](=O)CC1=CN=CN1CCC
- External Links
- ChemSpider
- 9460782
- ChEMBL
- CHEMBL2105686
- Predicted Properties
Property Value Source Water Solubility 0.000769 mg/mL ALOGPS logP 6.23 ALOGPS logP 7.57 Chemaxon logS -6 ALOGPS pKa (Strongest Acidic) 13.83 Chemaxon pKa (Strongest Basic) 6.39 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 85.69 Å2 Chemaxon Rotatable Bond Count 17 Chemaxon Refractivity 209.31 m3·mol-1 Chemaxon Polarizability 81.43 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon