((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-(2,6-dimethoxyphenyl)acrylate

ID: ALA4463727

Chembl Id: CHEMBL4463727

PubChem CID: 155530276

Max Phase: Preclinical

Molecular Formula: C26H30O7

Molecular Weight: 454.52

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/c1c(OC)cccc1OC)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C26H30O7/c1-16-18-11-10-17(7-6-14-26(2)24(33-26)23(18)32-25(16)28)15-31-22(27)13-12-19-20(29-3)8-5-9-21(19)30-4/h5,7-9,12-13,18,23-24H,1,6,10-11,14-15H2,2-4H3/b13-12+,17-7+/t18-,23-,24-,26+/m0/s1

Standard InChI Key:  YVBBTBMJVZGTJA-HXCBHILRSA-N

Alternative Forms

1. Parent:

   

   ALA4463727

   ---

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: 454.52

Molecular Weight (Monoisotopic): 454.1992

AlogP: 4.02

#Rotatable Bonds: 6

Polar Surface Area: 83.59

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.51

CX LogD: 4.51

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.28

Np Likeness Score: 2.09

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]

2. Yin L, Liu P, Jin Y, Ning Z, Yang Y, Gao H..  (2022)  Ferroptosis-related small-molecule compounds in cancer therapy: Strategies and applications.,  244  [PMID:36332549] [10.1016/j.ejmech.2022.114861]

Source

Source(1):

• Scientific Literature