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2-(((1-ethyl-2-oxopyrrolidin-3-yl)methylamino)methyl)isonicotinic acid ID: ALA3781414
Chembl Id: CHEMBL3781414
PubChem CID: 118420829
Max Phase: Preclinical
Molecular Formula: C14H19N3O3
Molecular Weight: 277.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCN1CCC(CNCc2cc(C(=O)O)ccn2)C1=O
Standard InChI: InChI=1S/C14H19N3O3/c1-2-17-6-4-11(13(17)18)8-15-9-12-7-10(14(19)20)3-5-16-12/h3,5,7,11,15H,2,4,6,8-9H2,1H3,(H,19,20)
Standard InChI Key: VXOXBJAXVLZQSJ-UHFFFAOYSA-N
Associated Targets(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: 277.32Molecular Weight (Monoisotopic): 277.1426AlogP: 0.74#Rotatable Bonds: 6Polar Surface Area: 82.53Molecular Species: ACIDHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.41CX Basic pKa: 8.18CX LogP: -2.64CX LogD: -2.69Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.80Np Likeness Score: -0.62
References 1. Abdel-Magid AF.. (2016) Inhibition of Histone Demethylases Offers a Novel and Promising Approach for the Treatment of Cancer and Other Diseases., 7 (2): [PMID:26985284 ] [10.1021/acsmedchemlett.5b00437 ]