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

ID: ALA4565625

PubChem CID: 155554267

Max Phase: Preclinical

Molecular Formula: C22H25FN2O7

Molecular Weight: 448.45

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

Standard InChI:  InChI=1S/C22H25FN2O7/c1-12-14-7-6-13(5-4-8-22(2)18(32-22)17(14)31-20(12)28)11-30-16(26)10-25-9-15(23)19(27)24(3)21(25)29/h5,9,14,17-18H,1,4,6-8,10-11H2,2-3H3/b13-5+/t14-,17-,18-,22+/m0/s1

Standard InChI Key:  YEJQBBSIQYPYGQ-QVCRZLKCSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4565625

   ---

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: 448.45

Molecular Weight (Monoisotopic): 448.1646

AlogP: 0.98

#Rotatable Bonds: 4

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: 1.72

CX LogD: 1.72

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.29

Np Likeness Score: 1.50

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