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ID: ALA3747116
Max Phase: Preclinical
Molecular Formula: C19H16FN3O2
Molecular Weight: 337.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2cc(OCc3ccccc3)nn2CCN1c1ccc(F)cc1
Standard InChI: InChI=1S/C19H16FN3O2/c20-15-6-8-16(9-7-15)22-10-11-23-17(19(22)24)12-18(21-23)25-13-14-4-2-1-3-5-14/h1-9,12H,10-11,13H2
Standard InChI Key: PVXQBLCMLZKSAX-UHFFFAOYSA-N
Associated Targets(Human)
GRM5 Tchem Metabotropic glutamate receptor 5 (5733 Activities)
GRM3 Tchem Metabotropic glutamate receptor 3 (732 Activities)
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GRM1 Tchem Metabotropic glutamate receptor 1 (2309 Activities)
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GRM2 Tchem Metabotropic glutamate receptor 2 (3206 Activities)
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GRM7 Tchem Metabotropic glutamate receptor 7 (376 Activities)
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GRM8 Tchem Metabotropic glutamate receptor 8 (361 Activities)
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GRM4 Tchem Metabotropic glutamate receptor 4 (2320 Activities)
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Associated Targets(non-human)
Grm6 Metabotropic glutamate receptor 6 (161 Activities)
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Rattus norvegicus (775804 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: 337.35 | Molecular Weight (Monoisotopic): 337.1227 | AlogP: 3.26 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.36 | 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: 0.14 | CX LogP: 3.41 | CX LogD: 3.41 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.73 | Np Likeness Score: -1.49 |
References
| 1. Conde-Ceide S, Alcázar J, Alonso de Diego SA, López S, Martín-Martín ML, Martínez-Viturro CM, Pena MA, Tong HM, Lavreysen H, Mackie C, Bridges TM, Daniels JS, Niswender CM, Jones CK, Macdonald GJ, Steckler T, Conn PJ, Stauffer SR, Lindsley CW, Bartolomé-Nebreda JM.. (2016) Preliminary investigation of 6,7-dihydropyrazolo[1,5-a]pyrazin-4-one derivatives as a novel series of mGlu5 receptor positive allosteric modulators with efficacy in preclinical models of schizophrenia., 26 (2): [PMID:26684851] [10.1016/j.bmcl.2015.11.098] |
Source
Source(1):