((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-2,4-dioxo-3-propyl-3,4-dihydropyrimidin-1(2H)-yl)acetate

ID: ALA4470181

PubChem CID: 155534077

Max Phase: Preclinical

Molecular Formula: C24H29FN2O7

Molecular Weight: 476.50

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(CCC)c1=O)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C24H29FN2O7/c1-4-10-27-21(29)17(25)11-26(23(27)31)12-18(28)32-13-15-6-5-9-24(3)20(34-24)19-16(8-7-15)14(2)22(30)33-19/h6,11,16,19-20H,2,4-5,7-10,12-13H2,1,3H3/b15-6+/t16-,19-,20-,24+/m0/s1

Standard InChI Key:  KFYNWLATSBTQIS-OPXDBTQMSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4470181

   ---

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: 476.50

Molecular Weight (Monoisotopic): 476.1959

AlogP: 1.86

#Rotatable Bonds: 6

Polar Surface Area: 109.13

Molecular Species: NEUTRAL

HBA: 9

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 2.60

CX LogD: 2.60

Aromatic Rings: 1

Heavy Atoms: 34

QED Weighted: 0.27

Np Likeness Score: 1.24

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