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ID: ALA2023457
Max Phase: Preclinical
Molecular Formula: C19H15N3O
Molecular Weight: 301.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc2c(-c3cnn(-c4ccccc4)c3)ccnc2c1
Standard InChI: InChI=1S/C19H15N3O/c1-23-16-7-8-18-17(9-10-20-19(18)11-16)14-12-21-22(13-14)15-5-3-2-4-6-15/h2-13H,1H3
Standard InChI Key: WSCLENBLVSFSQG-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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 |
|---|
Properties
| Molecular Weight: 301.35 | Molecular Weight (Monoisotopic): 301.1215 | AlogP: 4.10 | #Rotatable Bonds: 3 |
| Polar Surface Area: 39.94 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 4.24 | CX LogP: 3.71 | CX LogD: 3.71 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.57 | Np Likeness Score: -1.30 |
References
| 1. Jimenez HN, Liu KG, Hong SP, Reitman MS, Uberti MA, Bacolod MD, Cajina M, Nattini M, Sabio M, Doller D.. (2012) 4-(1-Phenyl-1H-pyrazol-4-yl)quinolines as novel, selective and brain penetrant metabotropic glutamate receptor 4 positive allosteric modulators., 22 (9): [PMID:22465637] [10.1016/j.bmcl.2012.03.032] |
