((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-(3-(3,4-difluorobenzyl)-5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetate

ID: ALA4458414

PubChem CID: 155526803

Max Phase: Preclinical

Molecular Formula: C28H27F3N2O7

Molecular Weight: 560.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)Cn1cc(F)c(=O)n(Cc3ccc(F)c(F)c3)c1=O)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C28H27F3N2O7/c1-15-18-7-5-16(4-3-9-28(2)24(40-28)23(18)39-26(15)36)14-38-22(34)13-32-12-21(31)25(35)33(27(32)37)11-17-6-8-19(29)20(30)10-17/h4,6,8,10,12,18,23-24H,1,3,5,7,9,11,13-14H2,2H3/b16-4+/t18-,23-,24-,28+/m0/s1

Standard InChI Key:  OYTQLKBJUZJCOX-MYVVILIASA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4458414

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 560.53

Molecular Weight (Monoisotopic): 560.1770

AlogP: 2.77

#Rotatable Bonds: 6

Polar Surface Area: 109.13

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.73

CX LogD: 3.73

Aromatic Rings: 2

Heavy Atoms: 40

QED Weighted: 0.23

Np Likeness Score: 0.69

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

Source(1):

• Scientific Literature