((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 (E)-3-(2-ethoxyphenyl)acrylate

ID: ALA4556684

Chembl Id: CHEMBL4556684

PubChem CID: 155557229

Max Phase: Preclinical

Molecular Formula: C26H30O6

Molecular Weight: 438.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/c1ccccc1OCC)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C26H30O6/c1-4-29-21-10-6-5-9-19(21)12-14-22(27)30-16-18-8-7-15-26(3)24(32-26)23-20(13-11-18)17(2)25(28)31-23/h5-6,8-10,12,14,20,23-24H,2,4,7,11,13,15-16H2,1,3H3/b14-12+,18-8+/t20-,23-,24-,26+/m0/s1

Standard InChI Key:  OYRHXXMJWZCLKO-PLENVWGCSA-N

Alternative Forms

1. Parent:

   

   ALA4556684

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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: 438.52

Molecular Weight (Monoisotopic): 438.2042

AlogP: 4.40

#Rotatable Bonds: 6

Polar Surface Area: 74.36

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.02

CX LogD: 5.02

Aromatic Rings: 1

Heavy Atoms: 32

QED Weighted: 0.28

Np Likeness Score: 1.88

References

1. Ge W, Hao X, Han F, Liu Z, Wang T, Wang M, Chen N, Ding Y, Chen Y, Zhang Q..  (2019)  Synthesis and structure-activity relationship studies of parthenolide derivatives as potential anti-triple negative breast cancer agents.,  166  [PMID:30739826] [10.1016/j.ejmech.2019.01.058]

Source

Source(1):

• Scientific Literature