| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4213773
Max Phase: Preclinical
Molecular Formula: C20H12F2N4O2
Molecular Weight: 378.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(F)cn1)c1cc(Oc2cncc(F)c2)cc2cccnc12
Standard InChI: InChI=1S/C20H12F2N4O2/c21-13-3-4-18(25-10-13)26-20(27)17-8-15(6-12-2-1-5-24-19(12)17)28-16-7-14(22)9-23-11-16/h1-11H,(H,25,26,27)
Standard InChI Key: ZPUFQWDKWXLIQK-UHFFFAOYSA-N
Associated Targets(non-human)
Metabotropic glutamate receptor 5 4372 Activities
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: 378.34 | Molecular Weight (Monoisotopic): 378.0928 | AlogP: 4.35 | #Rotatable Bonds: 4 |
| Polar Surface Area: 77.00 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.90 | CX Basic pKa: 3.04 | CX LogP: 3.17 | CX LogD: 3.17 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.57 | Np Likeness Score: -1.56 |
References
| 1. Felts AS, Rodriguez AL, Morrison RD, Blobaum AL, Byers FW, Daniels JS, Niswender CM, Conn PJ, Lindsley CW, Emmitte KA.. (2018) Discovery of 6-(pyrimidin-5-ylmethyl)quinoline-8-carboxamide negative allosteric modulators of metabotropic glutamate receptor subtype 5., 28 (10): [PMID:29705142] [10.1016/j.bmcl.2018.04.053] |
Source
Source(1):