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ID: ALA3633943
Max Phase: Preclinical
Molecular Formula: C15H17N3O2
Molecular Weight: 271.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N1CCCn2nc(COc3ccccc3)cc21
Standard InChI: InChI=1S/C15H17N3O2/c1-12(19)17-8-5-9-18-15(17)10-13(16-18)11-20-14-6-3-2-4-7-14/h2-4,6-7,10H,5,8-9,11H2,1H3
Standard InChI Key: RVWOJJBVBVIEID-UHFFFAOYSA-N
Associated Targets(Human)
GRM5 Tchem Metabotropic glutamate receptor 5 (5733 Activities)
Liver microsome (8277 Activities)
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Plasma (7708 Activities)
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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)
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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)
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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)
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CYP2D6 Tclin Cytochrome P450 2D6 (33882 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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GRM3 Tchem Metabotropic glutamate receptor 3 (732 Activities)
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GRM4 Tchem Metabotropic glutamate receptor 4 (2320 Activities)
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GRM6 Tchem Metabotropic glutamate receptor 6 (361 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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Associated Targets(non-human)
Liver microsome (4459 Activities)
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Plasma (10718 Activities)
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Rattus norvegicus (775804 Activities)
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Brain (4256 Activities)
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Grm5 Metabotropic glutamate receptor 5 (4372 Activities)
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Canis familiaris (36305 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
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Properties
| Molecular Weight: 271.32 | Molecular Weight (Monoisotopic): 271.1321 | AlogP: 2.22 | #Rotatable Bonds: 3 |
| 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: 1.47 | CX LogP: 1.13 | CX LogD: 1.13 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.86 | Np Likeness Score: -1.42 |
References
| 1. Malosh C, Turlington M, Bridges TM, Rook JM, Noetzel MJ, Vinson PN, Steckler T, Lavreysen H, Mackie C, Bartolomé-Nebreda JM, Conde-Ceide S, Martínez-Viturro CM, Piedrafita M, Sánchez-Casado MR, Macdonald GJ, Daniels JS, Jones CK, Niswender CM, Conn PJ, Lindsley CW, Stauffer SR.. (2015) Acyl dihydropyrazolo[1,5-a]pyrimidinones as metabotropic glutamate receptor 5 positive allosteric modulators., 25 (22): [PMID:26475522] [10.1016/j.bmcl.2015.10.009] |
Source
Source(1):