ID: ALA4087934

Max Phase: Preclinical

Molecular Formula: C24H26O5

Molecular Weight: 394.47

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=C1C(=O)O[C@H]2[C@H]1CC/C(COC(=O)/C=C/c1ccccc1)=C\CC[C@@]1(C)O[C@@H]21

Standard InChI:  InChI=1S/C24H26O5/c1-16-19-12-10-18(15-27-20(25)13-11-17-7-4-3-5-8-17)9-6-14-24(2)22(29-24)21(19)28-23(16)26/h3-5,7-9,11,13,19,21-22H,1,6,10,12,14-15H2,2H3/b13-11+,18-9+/t19-,21-,22-,24+/m0/s1

Standard InChI Key:  CEKHWTNKWWCPRP-FNCJUPDBSA-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: 394.47

Molecular Weight (Monoisotopic): 394.1780

AlogP: 4.00

#Rotatable Bonds: 4

Polar Surface Area: 65.13

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa:

CX LogP: 4.82

CX LogD: 4.82

Aromatic Rings: 1

Heavy Atoms: 29

QED Weighted: 0.33

Np Likeness Score: 2.41

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]

2. 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