| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA173092
Max Phase: Preclinical
Molecular Formula: C22H25FN2O2
Molecular Weight: 368.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1Cc2cc(C(O)CN3CCC(Cc4ccc(F)cc4)CC3)ccc2N1
Standard InChI: InChI=1S/C22H25FN2O2/c23-19-4-1-15(2-5-19)11-16-7-9-25(10-8-16)14-21(26)17-3-6-20-18(12-17)13-22(27)24-20/h1-6,12,16,21,26H,7-11,13-14H2,(H,24,27)
Standard InChI Key: JZAYUGIZPPLLGT-UHFFFAOYSA-N
Associated Targets(non-human)
Glutamate [NMDA] receptor subunit epsilon 3 367 Activities
Adrenergic receptor alpha-1 5652 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: 368.45 | Molecular Weight (Monoisotopic): 368.1900 | AlogP: 3.31 | #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: 8.83 | CX LogP: 3.24 | CX LogD: 1.80 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.85 | Np Likeness Score: -0.90 |
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):