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sodium 3,4-Dihydroxyanthraquinone-2-carboxylic acid ID: ALA5181273
Chembl Id: CHEMBL5181273
PubChem CID: 168277183
Max Phase: Preclinical
Molecular Formula: C15H7NaO6
Molecular Weight: 284.22
Associated Items:
Names and Identifiers Canonical SMILES: O=C([O-])c1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O.[Na+]
Standard InChI: InChI=1S/C15H8O6.Na/c16-11-6-3-1-2-4-7(6)12(17)10-8(11)5-9(15(20)21)13(18)14(10)19;/h1-5,18-19H,(H,20,21);/q;+1/p-1
Standard InChI Key: WNHSGXDRYAOIDW-UHFFFAOYSA-M
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: 284.22Molecular Weight (Monoisotopic): 284.0321AlogP: 1.57#Rotatable Bonds: 1Polar Surface Area: 111.90Molecular Species: ACIDHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 2.12CX Basic pKa: ┄CX LogP: 3.27CX LogD: -0.31Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.58Np Likeness Score: 0.87
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 ]