Ethyl 5-(4-methoxyphenoxy)-2-methylbenzofuran-3-carboxylate

ID: ALA3264517

Chembl Id: CHEMBL3264517

PubChem CID: 86294760

Max Phase: Preclinical

Molecular Formula: C19H18O5

Molecular Weight: 326.35

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(C)oc2ccc(Oc3ccc(OC)cc3)cc12

Standard InChI:  InChI=1S/C19H18O5/c1-4-22-19(20)18-12(2)23-17-10-9-15(11-16(17)18)24-14-7-5-13(21-3)6-8-14/h5-11H,4H2,1-3H3

Standard InChI Key:  CTXHVGYKJRVUPO-UHFFFAOYSA-N

Associated Targets(Human)

PTGS2 Tclin Cyclooxygenase-2 (13999 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Rattus norvegicus (775804 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Ptgs1 Cyclooxygenase-1 (1373 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: 326.35Molecular Weight (Monoisotopic): 326.1154AlogP: 4.72#Rotatable Bonds: 5
Polar Surface Area: 57.90Molecular Species: NEUTRALHBA: 5HBD: 0
#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 4.03CX LogD: 4.03
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.64Np Likeness Score: -0.56

References

1. Yadav P, Singh P, Tewari AK..  (2014)  Design, synthesis, docking and anti-inflammatory evaluation of novel series of benzofuran based prodrugs.,  24  (10): [PMID:24745964] [10.1016/j.bmcl.2014.03.087]

Source