| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4291765
Max Phase: Preclinical
Molecular Formula: C23H25FN2O
Molecular Weight: 364.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Fc1ccc(N2CCN(CCCOc3ccc4ccccc4c3)CC2)cc1
Standard InChI: InChI=1S/C23H25FN2O/c24-21-7-9-22(10-8-21)26-15-13-25(14-16-26)12-3-17-27-23-11-6-19-4-1-2-5-20(19)18-23/h1-2,4-11,18H,3,12-17H2
Standard InChI Key: WLKLAEBHQYKZEU-UHFFFAOYSA-N
Associated Targets(Human)
Norepinephrine transporter 10102 Activities
Serotonin transporter 12625 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: 364.46 | Molecular Weight (Monoisotopic): 364.1951 | AlogP: 4.57 | #Rotatable Bonds: 6 |
| Polar Surface Area: 15.71 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.79 | CX LogP: 4.76 | CX LogD: 4.23 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.60 | Np Likeness Score: -1.50 |
References
| 1. Paudel S, Min X, Acharya S, Khadka DB, Yoon G, Kim KM, Cheon SH.. (2018) Design, synthesis, and systematic evaluation of 4-arylpiperazine- and 4-benzylpiperidine napthyl ethers as inhibitors of monoamine neurotransmitters reuptake., 26 (20): [PMID:30293797] [10.1016/j.bmc.2018.09.033] |
Source
Source(1):