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ID: ALA96281
Max Phase: Preclinical
Molecular Formula: C18H21N3
Molecular Weight: 279.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C(#Cc1c[nH]cn1)CN1CCC(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C18H21N3/c1-2-5-16(6-3-1)13-17-8-11-21(12-9-17)10-4-7-18-14-19-15-20-18/h1-3,5-6,14-15,17H,8-13H2,(H,19,20)
Standard InChI Key: NXDUFXMPCHMPCA-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: 279.39 | Molecular Weight (Monoisotopic): 279.1735 | AlogP: 2.72 | #Rotatable Bonds: 3 |
| Polar Surface Area: 31.92 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.53 | CX Basic pKa: 7.69 | CX LogP: 3.37 | CX LogD: 2.90 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.88 | Np Likeness Score: -0.59 |
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):