(2R,3R,4S,5R,6R)-2-(acetoxymethyl)-6-(4-((6-(ethoxycarbonyl)-5-(4-hydroxyphenyl)-2,7-dimethyl-4-oxo-4,5-dihydro-3H-pyrano[2,3-d]pyrimidin-3-yl)methyl)-1H-1,2,3-triazol-1-yl)tetrahydro-2H-pyran-3,4,5-triyl triacetate

ID: ALA4538816

PubChem CID: 155549353

Max Phase: Preclinical

Molecular Formula: C35H39N5O14

Molecular Weight: 753.72

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)C1=C(C)Oc2nc(C)n(Cc3cn([C@@H]4O[C@H](COC(C)=O)[C@@H](OC(C)=O)[C@H](OC(C)=O)[C@H]4OC(C)=O)nn3)c(=O)c2C1c1ccc(O)cc1

Standard InChI:  InChI=1S/C35H39N5O14/c1-8-48-35(47)26-16(2)50-32-28(27(26)22-9-11-24(45)12-10-22)33(46)39(17(3)36-32)13-23-14-40(38-37-23)34-31(53-21(7)44)30(52-20(6)43)29(51-19(5)42)25(54-34)15-49-18(4)41/h9-12,14,25,27,29-31,34,45H,8,13,15H2,1-7H3/t25-,27?,29-,30+,31-,34-/m1/s1

Standard InChI Key:  PSWLQYPSAMWJHZ-RHZNCDFESA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4538816

    ---

Associated Targets(non-human)

ptbB Phosphotyrosine protein phosphatase (409 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 753.72Molecular Weight (Monoisotopic): 753.2494AlogP: 1.51#Rotatable Bonds: 11
Polar Surface Area: 235.79Molecular Species: NEUTRALHBA: 19HBD: 1
#RO5 Violations: 2HBA (Lipinski): 19HBD (Lipinski): 1#RO5 Violations (Lipinski): 2
CX Acidic pKa: 9.49CX Basic pKa: 0.04CX LogP: 0.91CX LogD: 0.90
Aromatic Rings: 3Heavy Atoms: 54QED Weighted: 0.22Np Likeness Score: 0.00

References

1. Thanh ND, Hai DS, Ha NTT, Tung DT, Le CT, Van HTK, Toan VN, Toan DN, Dang LH..  (2019)  Synthesis, biological evaluation and molecular docking study of 1,2,3-1H-triazoles having 4H-pyrano[2,3-d]pyrimidine as potential Mycobacterium tuberculosis protein tyrosine phosphatase B inhibitors.,  29  (2): [PMID:30551903] [10.1016/j.bmcl.2018.12.009]

Source