Cenicriviroc
(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 Identity
Cenicriviroc
(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
PubChem CID: 11285792
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.
2D Structure
Properties
C41H52N4O4S
Molecular Formula
696.90
Molecular Weight
g/mol
696.3709
Exact Mass
Da
7.5
XLogP
Above Lipinski threshold
105
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
7
H-Bond Acceptors
1060
Complexity
SMILES
Canonical SMILES
SMILES: CCCCOCCOC1=CC=C(C=C1)C2=CC3=C(C=C2)N(CCCC(=C3)C(=O)NC4=CC=C(C=C4)S(=O)CC5=CN=CN5CCC)CC(C)CIsomeric SMILES
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)CSynonyms(20)
Cenicriviroc497223-25-3TBR-652cenicrivirocum15C116UA4YCHEBI:149636TAK652(-)-8-(4-(2-butoxyethoxy)phenyl)-1-isobutyl-n-(4-(((1-propyl-1H-imidazol-5-yl)methyl)sulfinyl)phenyl)-1,2,3,4-tetrahydro-1-benzazocine-5-carboxamideTAK 652(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-carboxamide8-(4-(2-butoxyethoxy)phenyl)-1,2,3,4-tetrahydro-1-(2-methylpropyl)-N-(4-((S)-((1-propyl-1H-imidazol-5-yl)methyl)sulfinyl)phenyl)-1-benzazocine-5-carboxamide1-Benzazocine-5-carboxamide, 8-(4-(2-butoxyethoxy)phenyl)-1,2,3,4-tetrahydro-1-(2-methylpropyl)-N-(4-((S)-((1-propyl-1H-imidazol-5-yl)methyl)sulfinyl)phenyl)-DTXSID80964373(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-carboxamide8-[4-(2-Butoxyethoxy)phenyl]-1,2,3,4-tetrahydro-1-(2-methylpropyl)-N-[4-[(S)-[(1-propyl-1H-imidazol-5-yl)methyl]sulfinyl]phenyl]-1-benzazocine-5-carboxamide
Data from PubChem (NCBI)
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