| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2402553
Max Phase: Preclinical
Molecular Formula: C17H17Cl4NO
Molecular Weight: 356.68
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN1CC(OCc2ccc(Cl)c(Cl)c2)(c2ccc(Cl)cc2)C1.Cl
Standard InChI: InChI=1S/C17H16Cl3NO.ClH/c1-21-10-17(11-21,13-3-5-14(18)6-4-13)22-9-12-2-7-15(19)16(20)8-12;/h2-8H,9-11H2,1H3;1H
Standard InChI Key: HFLBQUQARDKBDW-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: 356.68 | Molecular Weight (Monoisotopic): 355.0297 | AlogP: 5.00 | #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: 6.21 | CX LogP: 5.22 | CX LogD: 5.19 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.76 | Np Likeness Score: -0.44 |
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):