| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4513602
Max Phase: Preclinical
Molecular Formula: C17H15F3N4O
Molecular Weight: 348.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CN(C)C(=O)Cn1ccc2ncc(-c3ccnc(C(F)(F)F)c3)cc21
Standard InChI: InChI=1S/C17H15F3N4O/c1-23(2)16(25)10-24-6-4-13-14(24)7-12(9-22-13)11-3-5-21-15(8-11)17(18,19)20/h3-9H,10H2,1-2H3
Standard InChI Key: JQVFAYKTLPONJV-UHFFFAOYSA-N
Associated Targets(Human)
Glutamate NMDA receptor; GRIN1/GRIN2B 726 Activities
HERG 29587 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: 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 |
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Properties
| Molecular Weight: 348.33 | Molecular Weight (Monoisotopic): 348.1198 | AlogP: 3.21 | #Rotatable Bonds: 3 |
| Polar Surface Area: 51.02 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.31 | CX LogP: 2.28 | CX LogD: 2.28 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.64 |
References
| 1. Chrovian CC, Soyode-Johnson A, Wall JL, Rech JC, Schoellerman J, Lord B, Coe KJ, Carruthers NI, Nguyen L, Jiang X, Koudriakova T, Balana B, Letavic MA.. (2019) 1H-Pyrrolo[3,2-b]pyridine GluN2B-Selective Negative Allosteric Modulators., 10 (3): [PMID:30891123] [10.1021/acsmedchemlett.8b00542] |
Source
Source(1):