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ID: ALA285506
Max Phase: Preclinical
Molecular Formula: C18H18ClN
Molecular Weight: 283.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Clc1ccc([C@@H]2CN3CCC[C@@H]3c3ccccc32)cc1
Standard InChI: InChI=1S/C18H18ClN/c19-14-9-7-13(8-10-14)17-12-20-11-3-6-18(20)16-5-2-1-4-15(16)17/h1-2,4-5,7-10,17-18H,3,6,11-12H2/t17-,18+/m0/s1
Standard InChI Key: NYIDPSGGLMYASF-ZWKOTPCHSA-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: 283.80 | Molecular Weight (Monoisotopic): 283.1128 | AlogP: 4.62 | #Rotatable Bonds: 1 |
| Polar Surface Area: 3.24 | Molecular Species: BASE | HBA: 1 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.29 | CX LogP: 4.52 | CX LogD: 1.72 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.74 | Np Likeness Score: -0.23 |
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):