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ID: ALA419399
Max Phase: Preclinical
Molecular Formula: C23H25N3O
Molecular Weight: 359.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(CC2CCN(CC#Cc3ccc4[nH]c(O)nc4c3)CC2)cc1
Standard InChI: InChI=1S/C23H25N3O/c1-17-4-6-19(7-5-17)15-20-10-13-26(14-11-20)12-2-3-18-8-9-21-22(16-18)25-23(27)24-21/h4-9,16,20H,10-15H2,1H3,(H2,24,25,27)
Standard InChI Key: LHUVDZHUMLCYFE-UHFFFAOYSA-N
Associated Targets(Human)
Glutamate (NMDA) receptor subunit zeta 1 122 Activities
Associated Targets(non-human)
Glutamate [NMDA] receptor subunit epsilon 3 367 Activities
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Adrenergic receptor alpha-1 5652 Activities
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Dopamine D2 receptor 7893 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: 359.47 | Molecular Weight (Monoisotopic): 359.1998 | AlogP: 3.88 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.15 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 9.47 | CX Basic pKa: 8.02 | CX LogP: 5.12 | CX LogD: 4.56 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.70 | Np Likeness Score: -0.88 |
References
| 1. Wright JL, Gregory TF, Kesten SR, Boxer PA, Serpa KA, Meltzer LT, Wise LD, Espitia SA, Konkoy CS, Whittemore ER, Woodward RM.. (2000) Subtype-selective N-methyl-D-aspartate receptor antagonists: synthesis and biological evaluation of 1-(heteroarylalkynyl)-4-benzylpiperidines., 43 (18): [PMID:10978188] [10.1021/jm000023o] |
Source
Source(1):