ID: ALA4068616

Max Phase: Preclinical

Molecular Formula: C23H25F3O4

Molecular Weight: 422.44

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(COCc1ccc(C(F)(F)F)cc1)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C23H25F3O4/c1-14-18-10-7-15(4-3-11-22(2)20(30-22)19(18)29-21(14)27)12-28-13-16-5-8-17(9-6-16)23(24,25)26/h4-6,8-9,18-20H,1,3,7,10-13H2,2H3/b15-4+/t18-,19-,20-,22+/m0/s1

Standard InChI Key:  RMKZOZWMCGVOGY-GLSXVGRWSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Properties

Molecular Weight: 422.44

Molecular Weight (Monoisotopic): 422.1705

AlogP: 4.98

#Rotatable Bonds: 4

Polar Surface Area: 48.06

Molecular Species: NEUTRAL

HBA: 4

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.04

CX LogD: 5.04

Aromatic Rings: 1

Heavy Atoms: 30

QED Weighted: 0.30

Np Likeness Score: 1.68

References

1. Yang Z, Kuang B, Kang N, Ding Y, Ge W, Lian L, Gao Y, Wei Y, Chen Y, Zhang Q..  (2017)  Synthesis and anti-acute myeloid leukemia activity of C-14 modified parthenolide derivatives.,  127  [PMID:28068601] [10.1016/j.ejmech.2016.12.044]

Source

Source(1):

• Scientific Literature