Ethyl 2-phenyl-5-(p-tolyloxy)benzofuran-3-carboxylate

ID: ALA3264520

Chembl Id: CHEMBL3264520

PubChem CID: 90656414

Max Phase: Preclinical

Molecular Formula: C24H20O4

Molecular Weight: 372.42

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CCOC(=O)c1c(-c2ccccc2)oc2ccc(Oc3ccc(C)cc3)cc12

Standard InChI:  InChI=1S/C24H20O4/c1-3-26-24(25)22-20-15-19(27-18-11-9-16(2)10-12-18)13-14-21(20)28-23(22)17-7-5-4-6-8-17/h4-15H,3H2,1-2H3

Standard InChI Key:  GOLUANLRWQUAMD-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: 372.42Molecular Weight (Monoisotopic): 372.1362AlogP: 6.38#Rotatable Bonds: 5
Polar Surface Area: 48.67Molecular Species: NEUTRALHBA: 4HBD: 0
#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 0#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: CX LogP: 6.07CX LogD: 6.07
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.38Np Likeness Score: -0.38

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