376348-65-1
Product Name:
Maraviroc
Formula:
C29H41F2N5O
Synonyms:
4,4-Difluoro-N-[(1S)-3-[(3-exo)-3-[3-methyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]cyclohexanecarboxamide;UK-427857
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CHEMICAL AND PHYSICAL PROPERTIES
Physical Description | Solid |
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Color/Form | White solid from toluene/hexane (2:1) |
Melting Point | 197-198 °C |
Solubility | 1.06e-02 g/L |
Stability/Shelf Life | Shelf life is 24 months. |
Dissociation Constants | pKa = 7.3 |
Other Experimental Properties | Highly soluble across the physiological pH range (pH 1.0 to 7.5) |
SAFETY INFORMATION
Signal word | Warning |
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Pictogram(s) |
Exclamation Mark Irritant GHS07 |
GHS Hazard Statements |
H302:Acute toxicity,oral |
Precautionary Statement Codes |
P280:Wear protective gloves/protective clothing/eye protection/face protection. P305+P351+P338:IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continuerinsing. |
COMPUTED DESCRIPTORS
Molecular Weight | 513.7 g/mol |
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XLogP3 | 5.1 |
Hydrogen Bond Donor Count | 1 |
Hydrogen Bond Acceptor Count | 6 |
Rotatable Bond Count | 8 |
Exact Mass | 513.32791727 g/mol |
Monoisotopic Mass | 513.32791727 g/mol |
Topological Polar Surface Area | 63 Ų |
Heavy Atom Count | 37 |
Formal Charge | 0 |
Complexity | 751 |
Isotope Atom Count | 0 |
Defined Atom Stereocenter Count | 3 |
Undefined Atom Stereocenter Count | 0 |
Defined Bond Stereocenter Count | 0 |
Undefined Bond Stereocenter Count | 0 |
Covalently-Bonded Unit Count | 1 |
Compound Is Canonicalized | Yes |
PRODUCT INTRODUCTION
description
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 chemokine receptor 5 antagonist and a HIV fusion inhibitor. It is an azabicycloalkane, an organofluorine compound, a member of triazoles and a monocarboxylic acid amide.