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ID: ALA441269
Max Phase: Preclinical
Molecular Formula: C19H22ClN3
Molecular Weight: 327.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc(CC2CCN(CCC#Cc3c[nH]cn3)CC2)cc1
Standard InChI: InChI=1S/C19H22ClN3/c20-18-6-4-16(5-7-18)13-17-8-11-23(12-9-17)10-2-1-3-19-14-21-15-22-19/h4-7,14-15,17H,2,8-13H2,(H,21,22)
Standard InChI Key: DIZMZUBIKNELNT-UHFFFAOYSA-N
Associated Targets(non-human)
Grin3a Glutamate [NMDA] receptor subunit 3A (29 Activities)
Grin1 Glutamate NMDA receptor; Grin1/Grin2b (1028 Activities)
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Grin2c Glutamate [NMDA] receptor subunit epsilon 3 (367 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: 327.86 | Molecular Weight (Monoisotopic): 327.1502 | AlogP: 3.76 | #Rotatable Bonds: 4 |
| Polar Surface Area: 31.92 | Molecular Species: BASE | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.57 | CX Basic pKa: 8.79 | CX LogP: 4.26 | CX LogD: 2.86 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.87 | Np Likeness Score: -0.74 |
References
| 1. Wright JL, Gregory TF, Boxer PA, Meltzer LT, Serpa KA, Wise LD.. (1999) Discovery of subtype-selective NMDA receptor ligands: 4-benzyl-1-piperidinylalkynylpyrroles, pyrazoles and imidazoles as NR1A/2B antagonists., 9 (19): [PMID:10522697] [10.1016/s0960-894x(99)00482-5] |
Source
Source(1):