ID: ALA2402168

Max Phase: Preclinical

Molecular Formula: C25H26O5

Molecular Weight: 406.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  C=CCOc1ccc(/C=C/C(=O)/C=C/c2ccc(OCC=C)c(OC)c2)cc1OC

Standard InChI:  InChI=1S/C25H26O5/c1-5-15-29-22-13-9-19(17-24(22)27-3)7-11-21(26)12-8-20-10-14-23(30-16-6-2)25(18-20)28-4/h5-14,17-18H,1-2,15-16H2,3-4H3/b11-7+,12-8+

Standard InChI Key:  CELDISYXCXJULG-MKICQXMISA-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: 406.48

Molecular Weight (Monoisotopic): 406.1780

AlogP: 5.13

#Rotatable Bonds: 12

Polar Surface Area: 53.99

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa:

CX LogP: 5.66

CX LogD: 5.66

Aromatic Rings: 2

Heavy Atoms: 30

QED Weighted: 0.36

Np Likeness Score: 0.12

References

1. Lin H, Hu GX, Guo J, Ge Y, Liang G, Lian QQ, Chu Y, Yuan X, Huang P, Ge RS..  (2013)  Mono-carbonyl curcumin analogues as 11β-hydroxysteroid dehydrogenase 1 inhibitors.,  23  (15): [PMID:23800686] [10.1016/j.bmcl.2013.05.080]

2. Urbatzka R, Freitas S, Palmeira A, Almeida T, Moreira J, Azevedo C, Afonso C, Correia-da-Silva M, Sousa E, Pinto M, Vasconcelos V..  (2018)  Lipid reducing activity and toxicity profiles of a library of polyphenol derivatives.,  151  [PMID:29626799] [10.1016/j.ejmech.2018.03.036]

Source

Source(1):

• Scientific Literature