ID: ALA5268367
Chembl Id: CHEMBL5268367
Max Phase: Preclinical
Molecular Formula: C18H22FN3O
Molecular Weight: 315.39
Associated Items:
Canonical SMILES: CCN(Cc1cc(=O)n(CC2CC2)c(C)n1)c1ccc(F)cc1
Standard InChI: InChI=1S/C18H22FN3O/c1-3-21(17-8-6-15(19)7-9-17)12-16-10-18(23)22(13(2)20-16)11-14-4-5-14/h6-10,14H,3-5,11-12H2,1-2H3
Standard InChI Key: HBDJBRHKKWTTAR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 315.39 | Molecular Weight (Monoisotopic): 315.1747 | AlogP: 3.13 | #Rotatable Bonds: 6 |
| Polar Surface Area: 38.13 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 2.37 | CX LogP: 2.75 | CX LogD: 2.75 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.82 | Np Likeness Score: -1.93 |
| 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] |
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