ChemSpider 2D Image | Cenicriviroc | C41H52N4O4S

Cenicriviroc

  • Molecular FormulaC41H52N4O4S
  • Average mass696.941 Da
  • Monoisotopic mass696.370911 Da
  • ChemSpider ID9460783

  • Double-bond stereo - Double-bond stereo

    defined stereocentres - 1 of 1 defined stereocentres

More details:

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

(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
(5E)-8-[4-(2-Butoxyethoxy)phenyl]-1-isobutyl-N-(4-{(S)-[(1-propyl-1H-imidazol-5-yl)methyl]sulfinyl}phenyl)-1,2,3,4-tetrahydro-1-benzazocin-5-carboxamid [German] [ACD/IUPAC Name]
(5E)-8-[4-(2-Butoxyethoxy)phenyl]-1-isobutyl-N-(4-{(S)-[(1-propyl-1H-imidazol-5-yl)methyl]sulfinyl}phenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamide [ACD/IUPAC Name]
(5E)-8-[4-(2-Butoxyéthoxy)phényl]-1-isobutyl-N-(4-{(S)-[(1-propyl-1H-imidazol-5-yl)méthyl]sulfinyl}phényl)-1,2,3,4-tétrahydro-1-benzazocine-5-carboxamide [French] [ACD/IUPAC Name]
15C116UA4Y
1-Benzazocine-5-carboxamide, 8-[4-(2-butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-(2-methylpropyl)-N-[4-[(S)-[(1S)-(1-propyl-1H-imidazol-5-yl)methyl]sulfinyl]phenyl]-, (5E)- [ACD/Index Name]
497223-25-3 [RN]
cenicriviroc [Spanish] [INN]
Cenicriviroc [INN] [USAN] [Wiki]
cénicriviroc [French] [INN]
More...

Validated by Experts, Validated by Users, Non-Validated, Removed by Users

9294 [DBID]
TAK-652 [DBID]
TBR-652 [DBID]
AIDS224423 [DBID]
AIDS-224423 [DBID]
  • Miscellaneous

    • Chemical Class:

      A member of the class of benzazocines that is (5Z)-1,2,3,4-tetrahydro-1-benzazocine which is substituted by a 2-methylpropyl, N-{4-[(S)-(1-propyl-1H-imidazol-5-yl)methanesulfinyl]phenyl}carboxamide an d 4-(2-butoxyethoxy)phenyl groups at positions 1, 5 and 8, respectively. It is a potent chemokine 2 and 5 receptor antagonist currently in development for the treatment of liver fibrosis in adults wit h nonalcoholic steatohepatitis (NASH). ChEBI CHEBI:149636

Predicted data is generated using the ACD/Labs Percepta Platform - PhysChem Module, version: 14.00

Density: 1.2±0.1 g/cm3
Boiling Point: 913.5±65.0 °C at 760 mmHg
Vapour Pressure: 0.0±0.3 mmHg at 25°C
Enthalpy of Vaporization: 132.9±3.0 kJ/mol
Flash Point: 506.3±34.3 °C
Index of Refraction: 1.603
Molar Refractivity: 204.5±0.5 cm3
#H bond acceptors: 8
#H bond donors: 1
#Freely Rotating Bonds: 17
#Rule of 5 Violations: 2
ACD/LogP: 10.22
ACD/LogD (pH 5.5): 7.02
ACD/BCF (pH 5.5): 82641.68
ACD/KOC (pH 5.5): 68413.18
ACD/LogD (pH 7.4): 7.79
ACD/BCF (pH 7.4): 485604.97
ACD/KOC (pH 7.4): 401997.84
Polar Surface Area: 105 Å2
Polarizability: 81.1±0.5 10-24cm3
Surface Tension: 46.0±7.0 dyne/cm
Molar Volume: 595.3±7.0 cm3

Click to predict properties on the Chemicalize site


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