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3-((3-Morpholinophenyl)amino)quinoxaline-2-carboxylic acid ID: ALA4170635
Chembl Id: CHEMBL4170635
PubChem CID: 145951743
Max Phase: Preclinical
Molecular Formula: C19H18N4O3
Molecular Weight: 350.38
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: O=C(O)c1nc2ccccc2nc1Nc1cccc(N2CCOCC2)c1
Standard InChI: InChI=1S/C19H18N4O3/c24-19(25)17-18(22-16-7-2-1-6-15(16)21-17)20-13-4-3-5-14(12-13)23-8-10-26-11-9-23/h1-7,12H,8-11H2,(H,20,22)(H,24,25)
Standard InChI Key: HDXVVXPARDDJNW-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: No
Drug Indications MESH ID MESH Heading EFO IDs EFO Terms Max Phase for Indication References
Mechanisms of Action Mechanism of Action Action Type target ID Target Name Target Type Target Organism Binding Site Name References
Calculated Properties Molecular Weight: 350.38Molecular Weight (Monoisotopic): 350.1379AlogP: 2.91#Rotatable Bonds: 4Polar Surface Area: 87.58Molecular Species: ACIDHBA: 6HBD: 2#RO5 Violations: ┄HBA (Lipinski): 7HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 0.41CX Basic pKa: 3.65CX LogP: 4.08CX LogD: 1.13Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.75Np Likeness Score: -1.44
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 ]
