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(1S,2S)-2-((4-((3-Bromo-5-chloro-1H-pyrazol-1-yl)methyl)-6-methyl-2-oxopyridin-1(2H)-yl)methyl)cyclopropane-1-carbonitrile ID: ALA5273123
Chembl Id: CHEMBL5273123
Max Phase: Preclinical
Molecular Formula: C15H14BrClN4O
Molecular Weight: 381.66
Associated Items:
Names and Identifiers Canonical SMILES: Cc1cc(Cn2nc(Br)cc2Cl)cc(=O)n1C[C@H]1C[C@@H]1C#N
Standard InChI: InChI=1S/C15H14BrClN4O/c1-9-2-10(7-21-14(17)5-13(16)19-21)3-15(22)20(9)8-12-4-11(12)6-18/h2-3,5,11-12H,4,7-8H2,1H3/t11-,12-/m1/s1
Standard InChI Key: SKDDVCIQXLNTPS-VXGBXAGGSA-N
Associated Targets(Human) Associated Targets(non-human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 381.66Molecular Weight (Monoisotopic): 380.0040AlogP: 2.98#Rotatable Bonds: 4Polar Surface Area: 63.61Molecular Species: NEUTRALHBA: 5HBD: ┄#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): ┄#RO5 Violations (Lipinski): ┄CX Acidic pKa: ┄CX Basic pKa: 0.43CX LogP: 1.68CX LogD: 1.68Aromatic Rings: 2Heavy Atoms: 22QED Weighted: 0.82Np Likeness Score: -1.37
References 1. Yukawa T, Yamashita T, Imaeda T, Kakei H, Hashizume S, Nakamura M, Daini M, Okabe A, Nakashima K, Harada A, Narita N, Bettini E, Ugolini A, Corsi M, Hasui T.. (2023) Design and synthesis of 6-methylpyridin-2-one derivatives as novel and potent GluN2A positive allosteric modulators for the treatment of cognitive impairment., 79 [PMID:36640594 ] [10.1016/j.bmc.2022.117150 ]
