4-[(E)-2-(3,5-Dimethoxyphenyl)ethenyl]phenyl acetate

ID: ALA3827254

Chembl Id: CHEMBL3827254

PubChem CID: 9835887

Max Phase: Preclinical

Molecular Formula: C18H18O4

Molecular Weight: 298.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1cc(/C=C/c2ccc(OC(C)=O)cc2)cc(OC)c1

Standard InChI:  InChI=1S/C18H18O4/c1-13(19)22-16-8-6-14(7-9-16)4-5-15-10-17(20-2)12-18(11-15)21-3/h4-12H,1-3H3/b5-4+

Standard InChI Key:  ZXUAYFOXIYGOLN-SNAWJCMRSA-N

Alternative Forms

1. Parent:

   

   ALA3827254

   (E)-4-(3,5-Dimethoxystyryl)phenyl acetate

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

Calculated Properties

Molecular Weight: 298.34

Molecular Weight (Monoisotopic): 298.1205

AlogP: 3.80

#Rotatable Bonds: 5

Polar Surface Area: 44.76

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 3.61

CX LogD: 3.61

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.48

Np Likeness Score: 0.22

References

1. Uzura S, Sekine-Suzuki E, Nakanishi I, Sonoda M, Tanimori S..  (2016)  A facile and rapid access to resveratrol derivatives and their radioprotective activity.,  26  (16): [PMID:27426305] [10.1016/j.bmcl.2016.07.018]

2. Liang JH, Yang L, Wu S, Liu SS, Cushman M, Tian J, Li NM, Yang QH, Zhang HA, Qiu YJ, Xiang L, Ma CX, Li XM, Qing H..  (2017)  Discovery of efficient stimulators for adult hippocampal neurogenesis based on scaffolds in dragon's blood.,  136  [PMID:28525839] [10.1016/j.ejmech.2017.05.025]

3. Ahmadi R, Ebrahimzadeh MA..  (2020)  Resveratrol - A comprehensive review of recent advances in anticancer drug design and development.,  200  [PMID:32485531] [10.1016/j.ejmech.2020.112356]

Source

Source(1):

• Scientific Literature