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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) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 326.35Molecular Weight (Monoisotopic): 326.1154AlogP: 4.72#Rotatable Bonds: 5Polar Surface Area: 57.90Molecular Species: NEUTRALHBA: 5HBD: 0#RO5 Violations: 0HBA (Lipinski): 5HBD (Lipinski): 0#RO5 Violations (Lipinski): 0CX Acidic pKa: CX Basic pKa: CX LogP: 4.03CX LogD: 4.03Aromatic 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 ]