((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-(2,6-difluorobenzyl)-5-fluoro-2,4-dioxo-3,4-dihydropyrimidin-1(2H)-yl)acetate

ID: ALA4461332

PubChem CID: 155528451

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(Cc3c(F)cccc3F)c1=O)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C28H27F3N2O7/c1-15-17-9-8-16(5-4-10-28(2)24(40-28)23(17)39-26(15)36)14-38-22(34)13-32-12-21(31)25(35)33(27(32)37)11-18-19(29)6-3-7-20(18)30/h3,5-7,12,17,23-24H,1,4,8-11,13-14H2,2H3/b16-5+/t17-,23-,24-,28+/m0/s1

Standard InChI Key:  MSPFKOPYIQWTMJ-ZHTZHHAQSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4461332

   ---

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: 0.90

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