| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2402546
Max Phase: Preclinical
Molecular Formula: C16H15Cl4NO
Molecular Weight: 342.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Clc1ccc(COC2(c3ccc(Cl)c(Cl)c3)CNC2)cc1
Standard InChI: InChI=1S/C16H14Cl3NO.ClH/c17-13-4-1-11(2-5-13)8-21-16(9-20-10-16)12-3-6-14(18)15(19)7-12;/h1-7,20H,8-10H2;1H
Standard InChI Key: OANWXYLXHIPMRR-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 |
|---|
Properties
| Molecular Weight: 342.65 | Molecular Weight (Monoisotopic): 341.0141 | AlogP: 4.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 21.26 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.04 | CX LogP: 4.83 | CX LogD: 4.11 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.87 | Np Likeness Score: -0.29 |
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):