1-(3-Hydroxyanthraquinon-2-yl)sulfonyl)piperidine-3-carboxylic acid

ID: ALA5182802

Chembl Id: CHEMBL5182802

PubChem CID: 168281669

Max Phase: Preclinical

Molecular Formula: C20H17NO7S

Molecular Weight: 415.42

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C1c2ccccc2C(=O)c2cc(S(=O)(=O)N3CCCC(C(=O)O)C3)c(O)cc21

Standard InChI:  InChI=1S/C20H17NO7S/c22-16-8-14-15(19(24)13-6-2-1-5-12(13)18(14)23)9-17(16)29(27,28)21-7-3-4-11(10-21)20(25)26/h1-2,5-6,8-9,11,22H,3-4,7,10H2,(H,25,26)

Standard InChI Key:  WJGDJAJWMMMYSV-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5182802

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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: 415.42Molecular Weight (Monoisotopic): 415.0726AlogP: 1.65#Rotatable Bonds: 3
Polar Surface Area: 129.05Molecular Species: ACIDHBA: 6HBD: 2
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 2.95CX Basic pKa: CX LogP: 1.90CX LogD: -3.42
Aromatic Rings: 2Heavy Atoms: 29QED Weighted: 0.67Np Likeness Score: -0.51

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