(3H)maraviroc
4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
Molecular Identity
(3H)maraviroc
4,4-difluoro-N-[(1S)-3-[(1S,5R)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
PubChem CID: 3002977
Maraviroc is a monocarboxylic acid amide obtained by formal condensation of the carboxy group of 4,4-difluorocyclohexanecarboxylic acid and the primary amino group of (1S)-3-[(3-exo)-3-(3-isopropyl-5-methyl-4H-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropylamine. An antiretroviral drug, it prevents the interaction of HIV-1 gp120 and chemokine receptor 5 (CCR5) necessary for CCR5-tropic HIV-1 to enter cells. It has a role as an antiviral drug, a HIV fusion inhibitor and a chemokine receptor 5 antagonist. It is a monocarboxylic acid amide, a member of triazoles, an organofluorine compound and an azabicycloalkane.
2D Structure
Properties
C29H41F2N5O
Molecular Formula
513.70
Molecular Weight
g/mol
513.3279
Exact Mass
Da
5.1
XLogP
Above Lipinski threshold
63.1
TPSA
Good oral absorption (< 140 A²)
1
H-Bond Donors
6
H-Bond Acceptors
751
Complexity
SMILES
Canonical SMILES
SMILES: Synonyms(20)
(3H)maraviroc[3H]maravirocRefChem:1050229Maraviroc376348-65-1SelzentryCelsentriUK-427857UK-427,857UK 427857MD6P741W8AC29H41F2N5OCHEMBL256907CHEMBL5847444,4-difluoro-N-[(1S)-3-[(1R,5S)-3-(3-methyl-5-propan-2-yl-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
Data from PubChem (NCBI)
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