((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-(trifluoromethyl)phenyl)acrylate

ID: ALA4437525

Chembl Id: CHEMBL4437525

PubChem CID: 155512509

Max Phase: Preclinical

Molecular Formula: C25H25F3O5

Molecular Weight: 462.46

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/c1cccc(C(F)(F)F)c1)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C25H25F3O5/c1-15-19-10-8-17(6-4-12-24(2)22(33-24)21(19)32-23(15)30)14-31-20(29)11-9-16-5-3-7-18(13-16)25(26,27)28/h3,5-7,9,11,13,19,21-22H,1,4,8,10,12,14H2,2H3/b11-9+,17-6+/t19-,21-,22-,24+/m0/s1

Standard InChI Key:  DXVVHIKSERNOOF-LVEOAYCYSA-N

Alternative Forms

1. Parent:

   

   ALA4437525

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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: 462.46

Molecular Weight (Monoisotopic): 462.1654

AlogP: 5.02

#Rotatable Bonds: 4

Polar Surface Area: 65.13

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.70

CX LogD: 5.70

Aromatic Rings: 1

Heavy Atoms: 33

QED Weighted: 0.27

Np Likeness Score: 1.74

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