((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-methoxyphenyl)acrylate

ID: ALA4550994

Chembl Id: CHEMBL4550994

PubChem CID: 155554857

Max Phase: Preclinical

Molecular Formula: C25H28O6

Molecular Weight: 424.49

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/c1ccccc1OC)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C25H28O6/c1-16-19-12-10-17(7-6-14-25(2)23(31-25)22(19)30-24(16)27)15-29-21(26)13-11-18-8-4-5-9-20(18)28-3/h4-5,7-9,11,13,19,22-23H,1,6,10,12,14-15H2,2-3H3/b13-11+,17-7+/t19-,22-,23-,25+/m0/s1

Standard InChI Key:  KOKJKHXNNXFXPA-LVVWMMGRSA-N

Alternative Forms

1. Parent:

   

   ALA4550994

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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: 424.49

Molecular Weight (Monoisotopic): 424.1886

AlogP: 4.01

#Rotatable Bonds: 5

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: 4.67

CX LogD: 4.67

Aromatic Rings: 1

Heavy Atoms: 31

QED Weighted: 0.31

Np Likeness Score: 2.15

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