((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-(trifluoromethyl)phenyl)acrylate

ID: ALA4476797

Chembl Id: CHEMBL4476797

PubChem CID: 155538480

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/c1ccccc1C(F)(F)F)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C25H25F3O5/c1-15-18-11-9-16(6-5-13-24(2)22(33-24)21(18)32-23(15)30)14-31-20(29)12-10-17-7-3-4-8-19(17)25(26,27)28/h3-4,6-8,10,12,18,21-22H,1,5,9,11,13-14H2,2H3/b12-10+,16-6+/t18-,21-,22-,24+/m0/s1

Standard InChI Key:  DUEDCUVAMCKROM-SIGOGWIOSA-N

Alternative Forms

1. Parent:

   

   ALA4476797

   ---

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: 1.75

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