| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2402547
Max Phase: Preclinical
Molecular Formula: C16H14Cl5NO
Molecular Weight: 377.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Clc1ccc(COC2(c3ccc(Cl)c(Cl)c3)CNC2)cc1Cl
Standard InChI: InChI=1S/C16H13Cl4NO.ClH/c17-12-3-1-10(5-14(12)19)7-22-16(8-21-9-16)11-2-4-13(18)15(20)6-11;/h1-6,21H,7-9H2;1H
Standard InChI Key: FBXPDKMIVVQQLU-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin transporter 6087 Activities
Dopamine transporter 6071 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 |
|---|
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: 377.10 | Molecular Weight (Monoisotopic): 374.9751 | AlogP: 5.32 | #Rotatable Bonds: 4 |
| Polar Surface Area: 21.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.04 | CX LogP: 5.44 | CX LogD: 4.71 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.78 | Np Likeness Score: -0.11 |
References
| 1. Thaxton A, Izenwasser S, Wade D, Stevens ED, Mobley DL, Jaber V, Lomenzo SA, Trudell ML.. (2013) 3-Aryl-3-arylmethoxyazetidines. A new class of high affinity ligands for monoamine transporters., 23 (15): [PMID:23806554] [10.1016/j.bmcl.2013.05.071] |
Source
Source(1):