((1aR,7aS,10aS,10bS,E)-1a-methyl-8-methylene-9-oxo-1a,2,3,6,7,7a,8,9,10a,10b-decahydrooxireno[2',3':9,10]cyclodeca[1,2-b]furan-5-yl)methyl 2-(5-fluoro-3-(2-fluorobenzyl)-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetate

ID: ALA4471565

PubChem CID: 155535198

Max Phase: Preclinical

Molecular Formula: C28H28F2N2O7

Molecular Weight: 542.54

Molecule Type: Unknown

This compound is available for customization.

Associated Items:

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)Cn1cc(F)c(=O)n(Cc3ccccc3F)c1=O)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C28H28F2N2O7/c1-16-19-10-9-17(6-5-11-28(2)24(39-28)23(19)38-26(16)35)15-37-22(33)14-31-13-21(30)25(34)32(27(31)36)12-18-7-3-4-8-20(18)29/h3-4,6-8,13,19,23-24H,1,5,9-12,14-15H2,2H3/b17-6+/t19-,23-,24-,28+/m0/s1

Standard InChI Key:  AKTGLWBKTXRVGI-NHKBCECNSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4471565

    ---

Associated Targets(Human)

Bel7402/5-FU (373 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Bel-7402 (4577 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: 542.54Molecular Weight (Monoisotopic): 542.1865AlogP: 2.64#Rotatable Bonds: 6
Polar Surface Area: 109.13Molecular Species: NEUTRALHBA: 9HBD:
#RO5 Violations: 1HBA (Lipinski): 9HBD (Lipinski): #RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 3.59CX LogD: 3.59
Aromatic Rings: 2Heavy Atoms: 39QED Weighted: 0.24Np Likeness Score: 0.82

References

1. Ding Y, Li S, Ge W, Liu Z, Zhang X, Wang M, Chen T, Chen Y, Zhang Q..  (2019)  Design and synthesis of parthenolide and 5-fluorouracil conjugates as potential anticancer agents against drug resistant hepatocellular carcinoma.,  183  [PMID:31553932] [10.1016/j.ejmech.2019.111706]

Source