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Cenicriviroc

CAS No.:
497223-25-3
Catalog Number:
AG00DFA1
Molecular Formula:
C41H52N4O4S
Molecular Weight:
696.9410
Pack Size
Purity
Availability
Location
Price(USD)
Quantity
  
1mg
≥95%
1 week
United States
$186
- +
5mg
98%
1 week
United States
$279
- +
10mg
98%
1 week
United States
$418
- +
25mg
98%
1 week
United States
$779
- +
50mg
98%
1 week
United States
$1279
- +
100mg
98%
1 week
United States
$2237
- +
Product Description
Catalog Number:
AG00DFA1
Chemical Name:
Cenicriviroc
CAS Number:
497223-25-3
Molecular Formula:
C41H52N4O4S
Molecular Weight:
696.9410
MDL Number:
MFCD28502076
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
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
InChI Key:
PNDKCRDVVKJPKG-WHERJAGFSA-N
SMILES:
CCCCOCCOc1ccc(cc1)c1ccc2c(c1)C=C(CCCN2CC(C)C)C(=O)Nc1ccc(cc1)[S@@](=O)Cc1cncn1CCC
UNII:
15C116UA4Y
Properties
Complexity:
1060  
Compound Is Canonicalized:
Yes
Covalently-Bonded Unit Count:
1  
Defined Atom Stereocenter Count:
1  
Defined Bond Stereocenter Count:
1  
Exact Mass:
696.371g/mol
Formal Charge:
0
Heavy Atom Count:
50  
Hydrogen Bond Acceptor Count:
7  
Hydrogen Bond Donor Count:
1  
Isotope Atom Count:
0
Molecular Weight:
696.951g/mol
Monoisotopic Mass:
696.371g/mol
Rotatable Bond Count:
17  
Topological Polar Surface Area:
105A^2
Undefined Atom Stereocenter Count:
0
Undefined Bond Stereocenter Count:
0
XLogP3:
7.5  
Literature
Title Journal
A randomized, placebo-controlled trial of cenicriviroc for treatment of nonalcoholic steatohepatitis with fibrosis. Hepatology (Baltimore, Md.) 20180501
Chemokine receptor antagonists. Journal of medicinal chemistry 20121126
Novel 4,4-disubstituted piperidine-based C-C chemokine receptor-5 inhibitors with high potency against human immunodeficiency virus-1 and an improved human ether-a-go-go related gene (hERG) profile. Journal of medicinal chemistry 20110609
The relative activity of 'function sparing' HIV-1 entry inhibitors on viral entry and CCR5 internalization: is allosteric functional selectivity a valuable therapeutic property? Molecular pharmacology 20090301
Isolation and characterization of human immunodeficiency virus type 1 resistant to the small-molecule CCR5 antagonist TAK-652. Antimicrobial agents and chemotherapy 20070201
Highly potent and orally active CCR5 antagonists as anti-HIV-1 agents: synthesis and biological activities of 1-benzazocine derivatives containing a sulfoxide moiety. Journal of medicinal chemistry 20060323
TAK-652 inhibits CCR5-mediated human immunodeficiency virus type 1 infection in vitro and has favorable pharmacokinetics in humans. Antimicrobial agents and chemotherapy 20051101
Stereoselective synthesis of [L-Arg-L/D-3-(2-naphthyl)alanine]-type (E)-alkene dipeptide isosteres and its application to the synthesis and biological evaluation of pseudopeptide analogues of the CXCR4 antagonist FC131. Journal of medicinal chemistry 20050127
Properties