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
Thumb
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
ChemSpider
9460782
ChEMBL
CHEMBL2105686
Predicted Properties
PropertyValueSource
Water Solubility0.000769 mg/mLALOGPS
logP6.23ALOGPS
logP7.57ChemAxon
logS-6ALOGPS
pKa (Strongest Acidic)13.83ChemAxon
pKa (Strongest Basic)6.39ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area85.69 Å2ChemAxon
Rotatable Bond Count17ChemAxon
Refractivity209.31 m3·mol-1ChemAxon
Polarizability81.43 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability0ChemAxon
Rule of FiveNoChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon