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ID: ALA539803
Max Phase: Preclinical
Molecular Formula: C20H24BrNS
Molecular Weight: 309.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Br.CCSc1ccc(C2CN3CCCC3c3ccccc32)cc1
Standard InChI: InChI=1S/C20H23NS.BrH/c1-2-22-16-11-9-15(10-12-16)19-14-21-13-5-8-20(21)18-7-4-3-6-17(18)19;/h3-4,6-7,9-12,19-20H,2,5,8,13-14H2,1H3;1H
Standard InChI Key: KRMZMRRUSDTZMP-UHFFFAOYSA-N
Associated Targets(non-human)
Mus musculus 284745 Activities
Dopamine transporter 139 Activities
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Norepinephrine transporter 42 Activities
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Serotonin transporter 150 Activities
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Rattus norvegicus 775804 Activities
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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: 309.48 | Molecular Weight (Monoisotopic): 309.1551 | AlogP: 5.08 | #Rotatable Bonds: 3 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 2 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 10.37 | CX LogP: 4.80 | CX LogD: 1.94 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.73 | Np Likeness Score: -0.51 |
References
| 1. Maryanoff BE, Vaught JL, Shank RP, McComsey DF, Costanzo MJ, Nortey SO.. (1990) Pyrroloisoquinoline antidepressants. 3. A focus on serotonin., 33 (10): [PMID:2213832] [10.1021/jm00172a018] |
Source
Source(1):