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4-(3,4-Dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)benzenesulfonamide ID: ALA5181117
Chembl Id: CHEMBL5181117
PubChem CID: 168275987
Max Phase: Preclinical
Molecular Formula: C20H13NO6S
Molecular Weight: 395.39
Associated Items:
Names and Identifiers Canonical SMILES: NS(=O)(=O)c1cccc(-c2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)c1
Standard InChI: InChI=1S/C20H13NO6S/c21-28(26,27)11-5-3-4-10(8-11)14-9-15-16(20(25)19(14)24)18(23)13-7-2-1-6-12(13)17(15)22/h1-9,24-25H,(H2,21,26,27)
Standard InChI Key: KEOHDXYRFUIMTD-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: 395.39Molecular Weight (Monoisotopic): 395.0464AlogP: 2.19#Rotatable Bonds: 2Polar Surface Area: 134.76Molecular Species: NEUTRALHBA: 6HBD: 3#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 7.29CX Basic pKa: ┄CX LogP: 3.21CX LogD: 2.86Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.45Np Likeness Score: 0.12
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 ]