2-(3,5-Dimethoxybenzyl)-6-methoxyphenol

ID: ALA1796020

Chembl Id: CHEMBL1796020

PubChem CID: 53329230

Max Phase: Preclinical

Molecular Formula: C16H18O4

Molecular Weight: 274.32

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(Cc2cccc(OC)c2O)cc(OC)c1

Standard InChI:  InChI=1S/C16H18O4/c1-18-13-8-11(9-14(10-13)19-2)7-12-5-4-6-15(20-3)16(12)17/h4-6,8-10,17H,7H2,1-3H3

Standard InChI Key:  VJLAHXLDNGYOSN-UHFFFAOYSA-N

Alternative Forms

Associated Targets(Human)

CALM1 Tclin Calmodulin (82 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 274.32Molecular Weight (Monoisotopic): 274.1205AlogP: 3.01#Rotatable Bonds: 5
Polar Surface Area: 47.92Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 10.08CX Basic pKa: CX LogP: 3.29CX LogD: 3.29
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.91Np Likeness Score: 0.21

References

1. 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]

Source