(3,4-Dihydroxy-9,10-dioxo-9,10-dihydroanthracen-2-yl)aspartic acid

ID: ALA5177546

Chembl Id: CHEMBL5177546

PubChem CID: 168275453

Max Phase: Preclinical

Molecular Formula: C18H13NO8

Molecular Weight: 371.30

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)CC(Nc1cc2c(c(O)c1O)C(=O)c1ccccc1C2=O)C(=O)O

Standard InChI:  InChI=1S/C18H13NO8/c20-12(21)6-11(18(26)27)19-10-5-9-13(17(25)16(10)24)15(23)8-4-2-1-3-7(8)14(9)22/h1-5,11,19,24-25H,6H2,(H,20,21)(H,26,27)

Standard InChI Key:  JVFYYXJPKLKCMJ-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5177546

    ---

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: 371.30Molecular Weight (Monoisotopic): 371.0641AlogP: 1.21#Rotatable Bonds: 5
Polar Surface Area: 161.23Molecular Species: ACIDHBA: 7HBD: 5
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 5#RO5 Violations (Lipinski):
CX Acidic pKa: 2.80CX Basic pKa: 0.12CX LogP: 1.84CX LogD: -4.60
Aromatic Rings: 2Heavy Atoms: 27QED Weighted: 0.42Np Likeness Score: 0.58

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