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ID: ALA2022867
Max Phase: Preclinical
Molecular Formula: C18H13N3
Molecular Weight: 271.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(-n2cc(-c3ccnc4ccccc34)cn2)cc1
Standard InChI: InChI=1S/C18H13N3/c1-2-6-15(7-3-1)21-13-14(12-20-21)16-10-11-19-18-9-5-4-8-17(16)18/h1-13H
Standard InChI Key: GLJRDKAYQYOCDN-UHFFFAOYSA-N
Associated Targets(Human)
Metabotropic glutamate receptor 1 2309 Activities
Metabotropic glutamate receptor 4 2320 Activities
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Metabotropic glutamate receptor 2 3206 Activities
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Metabotropic glutamate receptor 3 732 Activities
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Metabotropic glutamate receptor 5 5733 Activities
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Metabotropic glutamate receptor 6 361 Activities
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Metabotropic glutamate receptor 7 376 Activities
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Metabotropic glutamate receptor 8 361 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2B6 1338 Activities
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HERG 29587 Activities
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Melatonin receptor 1A 2519 Activities
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Serotonin 2b (5-HT2b) receptor 10323 Activities
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Homo sapiens 32628 Activities
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Associated Targets(non-human)
Plasma 10718 Activities
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Brain 4256 Activities
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Rattus norvegicus 775804 Activities
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Cerebrospinal fluid 288 Activities
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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 |
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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: 271.32 | Molecular Weight (Monoisotopic): 271.1109 | AlogP: 4.09 | #Rotatable Bonds: 2 |
| Polar Surface Area: 30.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 3.89 | CX LogP: 3.86 | CX LogD: 3.86 |
| Aromatic Rings: 4 | Heavy Atoms: 21 | QED Weighted: 0.55 | Np Likeness Score: -1.41 |
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] |
Source
Source(1):