((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-(3,4,5-trimethoxyphenyl)acrylate

ID: ALA4463937

Chembl Id: CHEMBL4463937

PubChem CID: 155529923

Max Phase: Preclinical

Molecular Formula: C27H32O8

Molecular Weight: 484.55

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/c1cc(OC)c(OC)c(OC)c1)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C27H32O8/c1-16-19-10-8-17(7-6-12-27(2)25(35-27)23(19)34-26(16)29)15-33-22(28)11-9-18-13-20(30-3)24(32-5)21(14-18)31-4/h7,9,11,13-14,19,23,25H,1,6,8,10,12,15H2,2-5H3/b11-9+,17-7+/t19-,23-,25-,27+/m0/s1

Standard InChI Key:  GXEHQCKYEOGWBA-MQNCMPQBSA-N

Alternative Forms

1. Parent:

   

   ALA4463937

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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: 484.55

Molecular Weight (Monoisotopic): 484.2097

AlogP: 4.02

#Rotatable Bonds: 7

Polar Surface Area: 92.82

Molecular Species: NEUTRAL

HBA: 8

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.35

CX LogD: 4.35

Aromatic Rings: 1

Heavy Atoms: 35

QED Weighted: 0.25

Np Likeness Score: 2.14

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