1,3-dimethoxy-5-(4-methoxyphenethyl)benzene

ID: ALA467338

Chembl Id: CHEMBL467338

PubChem CID: 364702

Max Phase: Preclinical

Molecular Formula: C17H20O3

Molecular Weight: 272.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc(CCc2cc(OC)cc(OC)c2)cc1

Standard InChI:  InChI=1S/C17H20O3/c1-18-15-8-6-13(7-9-15)4-5-14-10-16(19-2)12-17(11-14)20-3/h6-12H,4-5H2,1-3H3

Standard InChI Key:  IMBWDLGZWDZTMN-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA467338

   5-[2-(4-Methoxyphenyl)Ethyl]-1,3-Dimethoxy Benzene

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: 272.34

Molecular Weight (Monoisotopic): 272.1412

AlogP: 3.50

#Rotatable Bonds: 6

Polar Surface Area: 27.69

Molecular Species: NEUTRAL

HBA: 3

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 3

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 4.04

CX LogD: 4.04

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.81

Np Likeness Score: -0.02

References

1. Orsini F, Verotta L, Lecchi M, Restano R, Curia G, Redaelli E, Wanke E..  (2004)  Resveratrol derivatives and their role as potassium channels modulators.,  67  (3): [PMID:15043422] [10.1021/np0303153]

2. Reyes-Ramírez A, Leyte-Lugo M, Figueroa M, Serrano-Alba T, González-Andrade M, Mata R..  (2011)  Synthesis, biological evaluation, and docking studies of gigantol analogs as calmodulin inhibitors.,  46  (7): [PMID:21514702] [10.1016/j.ejmech.2011.03.057]

3. PubChem BioAssay data set, 

Source

Source(2):

• Scientific Literature
• PubChem BioAssays