| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA365738
Max Phase: Preclinical
Molecular Formula: C16H20FNO2
Molecular Weight: 277.34
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)C1C2CCC(CC1c1ccc(C)c(F)c1)N2
Standard InChI: InChI=1S/C16H20FNO2/c1-9-3-4-10(7-13(9)17)12-8-11-5-6-14(18-11)15(12)16(19)20-2/h3-4,7,11-12,14-15,18H,5-6,8H2,1-2H3
Standard InChI Key: QDZIBQWKRRRXAL-UHFFFAOYSA-N
Associated Targets(non-human)
Norepinephrine transporter 2222 Activities
Dopamine transporter 6071 Activities
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Serotonin transporter 6087 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: 277.34 | Molecular Weight (Monoisotopic): 277.1478 | AlogP: 2.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 38.33 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.96 | CX LogP: 2.78 | CX LogD: 0.31 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.84 | Np Likeness Score: 0.37 |
References
| 1. Carroll FI, Tyagi S, Blough BE, Kuhar MJ, Navarro HA.. (2005) Synthesis and monoamine transporter binding properties of 3alpha-(substituted phenyl)nortropane-2beta-carboxylic acid methyl esters. Norepinephrine transporter selective compounds., 48 (11): [PMID:15916437] [10.1021/jm058164j] |
Source
Source(1):