ID: ALA2335816

Max Phase: Preclinical

Molecular Formula: C25H26O5

Molecular Weight: 406.48

Molecule Type: Small molecule

Representations

Canonical SMILES:  COc1cc(OC)cc([C@@H]2C(O)c3cc(OC)cc(OC)c3[C@H]2c2ccccc2)c1

Standard InChI:  InChI=1S/C25H26O5/c1-27-17-10-16(11-18(12-17)28-2)23-22(15-8-6-5-7-9-15)24-20(25(23)26)13-19(29-3)14-21(24)30-4/h5-14,22-23,25-26H,1-4H3/t22-,23-,25?/m0/s1

Standard InChI Key:  CSOKZZVRUVPVHH-REQUTJCGSA-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: 4.68

#Rotatable Bonds: 6

Polar Surface Area: 57.15

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 13.93

CX Basic pKa:

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.64

Np Likeness Score: 0.61

References

1. Zhong C, Liu XH, Hao XD, Chang J, Sun X..  (2013)  Synthesis and biological evaluation of novel neuroprotective agents for paraquat-induced apoptosis in human neuronal SH-SY5Y cells.,  62  [PMID:23353752] [10.1016/j.ejmech.2012.12.037]

2. Zhong C, Liu XH, Chang J, Yu JM, Sun X..  (2013)  Inhibitory effect of resveratrol dimerized derivatives on nitric oxide production in lipopolysaccharide-induced RAW 264.7 cells.,  23  (15): [PMID:23791078] [10.1016/j.bmcl.2013.05.058]

Source

Source(1):

• Scientific Literature