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ID: ALA5195400
Max Phase: Preclinical
Molecular Formula: C22H23F4N5
Molecular Weight: 433.45
Associated Items:
Representations
Canonical SMILES: Fc1ccccc1N1CCN(Cc2ccn3c(CC4CC4)nnc3c2C(F)(F)F)CC1
Standard InChI: InChI=1S/C22H23F4N5/c23-17-3-1-2-4-18(17)30-11-9-29(10-12-30)14-16-7-8-31-19(13-15-5-6-15)27-28-21(31)20(16)22(24,25)26/h1-4,7-8,15H,5-6,9-14H2
Standard InChI Key: PYPBLFWWKTTZTR-UHFFFAOYSA-N
Associated Targets(Human)
GRM2 Tchem Metabotropic glutamate receptor 2 (3206 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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GRM4 Tchem Metabotropic glutamate receptor 4 (2320 Activities)
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GRM5 Tchem Metabotropic glutamate receptor 5 (5733 Activities)
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GRM6 Tchem Metabotropic glutamate receptor 6 (361 Activities)
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GRM8 Tchem Metabotropic glutamate receptor 8 (361 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 433.45 | Molecular Weight (Monoisotopic): 433.1890 | AlogP: 4.16 | #Rotatable Bonds: 5 |
| Polar Surface Area: 36.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 6.06 | CX LogP: 3.59 | CX LogD: 3.57 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.57 | Np Likeness Score: -1.63 |
References
| 1. Yuan G, Dhaynaut M, Guehl NJ, Afshar S, Huynh D, Moon SH, Iyengar SM, Jain MK, Pickett JE, Kang HJ, Ondrechen MJ, El Fakhri G, Normandin MD, Brownell AL.. (2022) Design, Synthesis, and Characterization of [18F]mG2P026 as a High-Contrast PET Imaging Ligand for Metabotropic Glutamate Receptor 2., 65 (14.0): [PMID:35802702] [10.1021/acs.jmedchem.2c00593] |
Source
Source(1):