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3-(4-Hydroxy-2-oxo-2H-chromen-3-yl)-3-(2-oxo-2H-benzo[h]chromen-4-yl)propanoic acid ID: ALA4165843
Chembl Id: CHEMBL4165843
PubChem CID: 145956111
Max Phase: Preclinical
Molecular Formula: C25H16O7
Molecular Weight: 428.40
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)CC(c1c(O)c2ccccc2oc1=O)c1cc(=O)oc2c1ccc1ccccc12
Standard InChI: InChI=1S/C25H16O7/c26-20(27)11-18(22-23(29)16-7-3-4-8-19(16)31-25(22)30)17-12-21(28)32-24-14-6-2-1-5-13(14)9-10-15(17)24/h1-10,12,18,29H,11H2,(H,26,27)
Standard InChI Key: WVHBXYIALLQZLS-UHFFFAOYSA-N
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: 428.40Molecular Weight (Monoisotopic): 428.0896AlogP: 4.36#Rotatable Bonds: 4Polar Surface Area: 117.95Molecular Species: ACIDHBA: 6HBD: 2#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): 0CX Acidic pKa: 3.82CX Basic pKa: CX LogP: 3.00CX LogD: -2.20Aromatic Rings: 5Heavy Atoms: 32QED Weighted: 0.32Np Likeness Score: 0.51
References 1. Chougala BM, Samundeeswari S, Holiyachi M, Naik NS, Shastri LA, Dodamani S, Jalalpure S, Dixit SR, Joshi SD, Sunagar VA.. (2018) Green, unexpected synthesis of bis-coumarin derivatives as potent anti-bacterial and anti-inflammatory agents., 143 [PMID:29133055 ] [10.1016/j.ejmech.2017.10.072 ]