3-((4-Hydroxyphenyl)amino)quinoxaline-2-carboxylic acid

ID: ALA4163110

Chembl Id: CHEMBL4163110

PubChem CID: 145958016

Max Phase: Preclinical

Molecular Formula: C15H11N3O3

Molecular Weight: 281.27

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  O=C(O)c1nc2ccccc2nc1Nc1ccc(O)cc1

Standard InChI:  InChI=1S/C15H11N3O3/c19-10-7-5-9(6-8-10)16-14-13(15(20)21)17-11-3-1-2-4-12(11)18-14/h1-8,19H,(H,16,18)(H,20,21)

Standard InChI Key:  OVFXYHHZLWWAJN-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4163110

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Associated Targets(Human)

PIM1 Tchem Serine/threonine-protein kinase PIM1 (9629 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK2 Tchem CDK2/Cyclin A2 (2260 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CCNT1 Tchem CDK9/cyclin T1 (2643 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
HASPIN Tchem Serine/threonine-protein kinase haspin (906 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KU812 cell line (232 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Dyrk1a Dual specificity tyrosine-phosphorylation-regulated kinase 1A (1629 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Clk1 Dual specificity protein kinase CLK1 (404 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GSK3-beta Glycogen synthase kinase-3 (925 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 281.27Molecular Weight (Monoisotopic): 281.0800AlogP: 2.78#Rotatable Bonds: 3
Polar Surface Area: 95.34Molecular Species: ACIDHBA: 5HBD: 3
#RO5 Violations: HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 0.50CX Basic pKa: 3.65CX LogP: 4.37CX LogD: 0.94
Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.64Np Likeness Score: -0.62

References

1. Oyallon B, Brachet-Botineau M, Logé C, Bonnet P, Souab M, Robert T, Ruchaud S, Bach S, Berthelot P, Gouilleux F, Viaud-Massuard MC, Denevault-Sabourin C..  (2018)  Structure-based design of novel quinoxaline-2-carboxylic acids and analogues as Pim-1 inhibitors.,  154  [PMID:29778892] [10.1016/j.ejmech.2018.04.056]

Source