2-(4-((3-Hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)amino)phenyl)acetic acid

ID: ALA5197994

Chembl Id: CHEMBL5197994

PubChem CID: 168289332

Max Phase: Preclinical

Molecular Formula: C23H17NO5

Molecular Weight: 387.39

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)Cc1ccc(CNc2cc3c(cc2O)C(=O)c2ccccc2C3=O)cc1

Standard InChI:  InChI=1S/C23H17NO5/c25-20-11-18-17(22(28)15-3-1-2-4-16(15)23(18)29)10-19(20)24-12-14-7-5-13(6-8-14)9-21(26)27/h1-8,10-11,24-25H,9,12H2,(H,26,27)

Standard InChI Key:  CLWPXCZJFSAXSP-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5197994

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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: 387.39Molecular Weight (Monoisotopic): 387.1107AlogP: 3.41#Rotatable Bonds: 5
Polar Surface Area: 103.70Molecular Species: ACIDHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 4.08CX Basic pKa: 2.58CX LogP: 3.18CX LogD: 0.18
Aromatic Rings: 3Heavy Atoms: 29QED Weighted: 0.45Np Likeness Score: -0.07

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