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3-(3,4-Dihydroxyphenyl)-1,2-dihydroxyanthracene-9,10-dione ID: ALA5195101
Chembl Id: CHEMBL5195101
PubChem CID: 168288893
Max Phase: Preclinical
Molecular Formula: C20H12O6
Molecular Weight: 348.31
Associated Items:
Names and Identifiers Canonical SMILES: O=C1c2ccccc2C(=O)c2c1cc(-c1ccc(O)c(O)c1)c(O)c2O
Standard InChI: InChI=1S/C20H12O6/c21-14-6-5-9(7-15(14)22)12-8-13-16(20(26)19(12)25)18(24)11-4-2-1-3-10(11)17(13)23/h1-8,21-22,25-26H
Standard InChI Key: SDCRCBDVFRHLAL-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 348.31Molecular Weight (Monoisotopic): 348.0634AlogP: 2.95#Rotatable Bonds: 1Polar Surface Area: 115.06Molecular Species: NEUTRALHBA: 6HBD: 4#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.33CX Basic pKa: ┄CX LogP: 4.00CX LogD: 3.66Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.39Np Likeness Score: 1.08
References 1. Nain-Perez A, Foller Füchtbauer A, Håversen L, Lulla A, Gao C, Matic J, Monjas L, Rodríguez A, Brear P, Kim W, Hyvönen M, Borén J, Mardinoglu A, Uhlen M, Grøtli M.. (2022) Anthraquinone derivatives as ADP-competitive inhibitors of liver pyruvate kinase., 234 [PMID:35290845 ] [10.1016/j.ejmech.2022.114270 ]