| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA172807
Max Phase: Preclinical
Molecular Formula: C23H28N2O2
Molecular Weight: 364.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]([C@H](O)c1ccc2c(c1)CC(=O)N2)N1CCC(Cc2ccccc2)CC1
Standard InChI: InChI=1S/C23H28N2O2/c1-16(23(27)19-7-8-21-20(14-19)15-22(26)24-21)25-11-9-18(10-12-25)13-17-5-3-2-4-6-17/h2-8,14,16,18,23,27H,9-13,15H2,1H3,(H,24,26)/t16-,23-/m0/s1
Standard InChI Key: FCXXSNGUDWIOQU-HJPURHCSSA-N
Associated Targets(non-human)
Glutamate [NMDA] receptor subunit epsilon 3 367 Activities
Adrenergic receptor alpha-1 5652 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 364.49 | Molecular Weight (Monoisotopic): 364.2151 | AlogP: 3.56 | #Rotatable Bonds: 5 |
| Polar Surface Area: 52.57 | Molecular Species: BASE | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.18 | CX Basic pKa: 9.11 | CX LogP: 3.52 | CX LogD: 1.80 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.85 | Np Likeness Score: -0.27 |
References
| 1. Chenard B, Butler T, Shalaby I, Prochniak M, Koe B, Fox C. (1993) Oxindole N-Methyl-D-Aspartate (NMDA) antagonists, 3 (1): [10.1016/S0960-894X(00)80098-0] |
Source
Source(1):