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Cenicriviroc

CAT: 0607-BA1897-1Size: 1 mgDry Ice: NoHazardous: No
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CAT#:0607-BA1897-1Size:1 mg
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24/48H Stock Items & 2 to 6 Weeks non Stock Items.
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CAS Number
497223-25-3
Form
A solid
Molecular Formula
C41H52N4O4S
Molecular Weight
696.94
Shipping Conditions
Blue ice
Storage Conditions
-20°C.

Chemical Information

Cenicriviroc

Cenicriviroc is 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 and 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 with nonalcoholic steatohepatitis (NASH). It has a role as a chemokine receptor 2 antagonist, an antifibrotic agent, an antirheumatic drug, a chemokine receptor 5 antagonist, an anti-HIV agent and an anti-inflammatory agent. It is a secondary carboxamide, a sulfoxide, a member of imidazoles, an aromatic ether, a benzazocine and a diether.

CAS Number497223-25-3
PubChem CID11285792
IUPAC Name(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-carboxamide
Molecular FormulaC41H52N4O4S
Molecular Weight696.9
XLogP7.5
Topological Polar Surface Area105
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count17
Heavy Atom Count50
Formal Charge0
Complexity1060
SMILES
CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCC/C(=C3)/C(=O)NC4=CC=C(C=C4)[S@@](=O)CC5=CN=CN5CCC)CC(C)C
InChI
InChI=1S/C41H52N4O4S/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/h10-19,25-27,30-31H,5-9,20-24,28-29H2,1-4H3,(H,43,46)/b34-26+/t50-/m0/s1
InChIKey
PNDKCRDVVKJPKG-WHERJAGFSA-N
Chemical Structure
2D Structure
2D structure of Cenicriviroc
CAS: 497223-25-3
CID: 11285792
Formula: C41H52N4O4S
MW: 696.9
Interactive 3D Structure
Loading 3D structure...
View on PubChemRaw 3D data
Computed Properties
PropertyValue
Molecular Weight696.9
XLogP37.5
Hydrogen Bond Donor Count1
Hydrogen Bond Acceptor Count7
Rotatable Bond Count17
Exact Mass696.37092733
Monoisotopic Mass696.37092733
Topological Polar Surface Area105 Ų
Heavy Atom Count50
Formal Charge0
Complexity1060
Isotope Atom Count0
Defined Atom Stereocenter Count1
Undefined Atom Stereocenter Count0
Defined Bond Stereocenter Count1
Undefined Bond Stereocenter Count0
Covalently-Bonded Unit Count1
Compound Is CanonicalizedYes

Alternative Products

CatalogName
MBS386257-01Cenicriviroc
HY-14882R-01Cenicriviroc (Standard)
XUA22322-01Cenicriviroc sulfone
330142Cenicriviroc Mesylate
TRC-C256552-25MGCenicriviroc-d9
A13643-10Cenicriviroc 10mg

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