(2R,3R,4R,5R)-4-fluoro-2-(hydroxymethyl)-4-methyl-5-(4-methyl-5-(2-phenylcyclopropyl)-7H-pyrrolo[2,3-d]pyrimidin-7-yl)tetrahydrofuran-3-ol

ID: ALA5279309

Max Phase: Preclinical

Molecular Formula: C22H24FN3O3

Molecular Weight: 397.45

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ncnc2c1c(C1CC1c1ccccc1)cn2[C@@H]1O[C@H](CO)[C@@H](O)[C@@]1(C)F

Standard InChI:  InChI=1S/C22H24FN3O3/c1-12-18-16(15-8-14(15)13-6-4-3-5-7-13)9-26(20(18)25-11-24-12)21-22(2,23)19(28)17(10-27)29-21/h3-7,9,11,14-15,17,19,21,27-28H,8,10H2,1-2H3/t14?,15?,17-,19-,21-,22-/m1/s1

Standard InChI Key:  YJMSLCPOPARCIC-GEZYMAPPSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA5279309

    ---

Associated Targets(non-human)

Zika virus (1028 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 397.45Molecular Weight (Monoisotopic): 397.1802AlogP: 2.99#Rotatable Bonds: 4
Polar Surface Area: 80.40Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 12.58CX Basic pKa: 5.26CX LogP: 2.46CX LogD: 2.46
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.71Np Likeness Score: 0.54

References

1. Yao G, Yu J, Lin C, Zhu Y, Duan A, Li M, Yuan J, Zhang J..  (2022)  Design, synthesis, and biological evaluation of novel 2'-methyl-2'-fluoro-6-methyl-7-alkynyl-7-deazapurine nucleoside analogs as anti-Zika virus agents.,  234  [PMID:35306290] [10.1016/j.ejmech.2022.114275]

Source