| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2402556
Max Phase: Preclinical
Molecular Formula: C17H16Cl5NO
Molecular Weight: 391.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CC(OCc2ccc(Cl)c(Cl)c2)(c2ccc(Cl)c(Cl)c2)C1.Cl
Standard InChI: InChI=1S/C17H15Cl4NO.ClH/c1-22-9-17(10-22,12-3-5-14(19)16(21)7-12)23-8-11-2-4-13(18)15(20)6-11;/h2-7H,8-10H2,1H3;1H
Standard InChI Key: WEFYTHZCPBFVOM-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 |
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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: 391.12 | Molecular Weight (Monoisotopic): 388.9908 | AlogP: 5.66 | #Rotatable Bonds: 4 |
| Polar Surface Area: 12.47 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.50 | CX LogP: 5.82 | CX LogD: 5.81 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.67 | Np Likeness Score: -0.20 |
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):