(3-Hydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)aspartic acid

ID: ALA5186822

Chembl Id: CHEMBL5186822

PubChem CID: 168279282

Max Phase: Preclinical

Molecular Formula: C18H13NO7

Molecular Weight: 355.30

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)CC(Nc1cc2c(cc1O)C(=O)c1ccccc1C2=O)C(=O)O

Standard InChI:  InChI=1S/C18H13NO7/c20-14-6-11-10(5-12(14)19-13(18(25)26)7-15(21)22)16(23)8-3-1-2-4-9(8)17(11)24/h1-6,13,19-20H,7H2,(H,21,22)(H,25,26)

Standard InChI Key:  LBBXRICZHFIOQR-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5186822

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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: 355.30Molecular Weight (Monoisotopic): 355.0692AlogP: 1.51#Rotatable Bonds: 5
Polar Surface Area: 141.00Molecular Species: ACIDHBA: 6HBD: 4
#RO5 Violations: HBA (Lipinski): 8HBD (Lipinski): 4#RO5 Violations (Lipinski):
CX Acidic pKa: 2.91CX Basic pKa: 0.34CX LogP: 1.49CX LogD: -4.87
Aromatic Rings: 2Heavy Atoms: 26QED Weighted: 0.50Np Likeness Score: 0.33

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