1,2-Dihydroxy-3-(3-(methylsulfonyl)phenyl)anthracene-9,10-dione

ID: ALA5198598

Chembl Id: CHEMBL5198598

PubChem CID: 168290032

Max Phase: Preclinical

Molecular Formula: C21H14O6S

Molecular Weight: 394.40

Associated Items:

Names and Identifiers

Canonical SMILES:  CS(=O)(=O)c1cccc(-c2cc3c(c(O)c2O)C(=O)c2ccccc2C3=O)c1

Standard InChI:  InChI=1S/C21H14O6S/c1-28(26,27)12-6-4-5-11(9-12)15-10-16-17(21(25)20(15)24)19(23)14-8-3-2-7-13(14)18(16)22/h2-10,24-25H,1H3

Standard InChI Key:  WPYXBDKRZLNIPS-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5198598

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Associated Targets(Human)

PKLR Tclin Pyruvate kinase isozymes R/L (2627 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 394.40Molecular Weight (Monoisotopic): 394.0511AlogP: 2.94#Rotatable Bonds: 2
Polar Surface Area: 108.74Molecular Species: NEUTRALHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 7.29CX Basic pKa: CX LogP: 3.45CX LogD: 3.10
Aromatic Rings: 3Heavy Atoms: 28QED Weighted: 0.51Np Likeness Score: 0.14

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]

Source