((3-Hydroxyanthraquinon-2-yl)sulfonyl)glycine

ID: ALA5188002

Chembl Id: CHEMBL5188002

PubChem CID: 162678536

Max Phase: Preclinical

Molecular Formula: C16H11NO7S

Molecular Weight: 361.33

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)CNS(=O)(=O)c1cc2c(cc1O)C(=O)c1ccccc1C2=O

Standard InChI:  InChI=1S/C16H11NO7S/c18-12-5-10-11(6-13(12)25(23,24)17-7-14(19)20)16(22)9-4-2-1-3-8(9)15(10)21/h1-6,17-18H,7H2,(H,19,20)

Standard InChI Key:  YKNJQQVUXNATBD-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5188002

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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: 361.33Molecular Weight (Monoisotopic): 361.0256AlogP: 0.53#Rotatable Bonds: 4
Polar Surface Area: 137.84Molecular Species: ACIDHBA: 6HBD: 3
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 2.17CX Basic pKa: CX LogP: 0.92CX LogD: -4.43
Aromatic Rings: 2Heavy Atoms: 25QED Weighted: 0.62Np Likeness Score: -0.16

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