3-{2-[4-(Dimethylamino)phenyl]ethyl}-5-methoxyphenol

ID: ALA1796014

Chembl Id: CHEMBL1796014

PubChem CID: 53329225

Max Phase: Preclinical

Molecular Formula: C17H21NO2

Molecular Weight: 271.36

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  COc1cc(O)cc(CCc2ccc(N(C)C)cc2)c1

Standard InChI:  InChI=1S/C17H21NO2/c1-18(2)15-8-6-13(7-9-15)4-5-14-10-16(19)12-17(11-14)20-3/h6-12,19H,4-5H2,1-3H3

Standard InChI Key:  GMINQXXHOHXSJV-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: 271.36Molecular Weight (Monoisotopic): 271.1572AlogP: 3.25#Rotatable Bonds: 5
Polar Surface Area: 32.70Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 9.58CX Basic pKa: 5.34CX LogP: 4.16CX LogD: 4.15
Aromatic Rings: 2Heavy Atoms: 20QED Weighted: 0.91Np Likeness Score: 0.05

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