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ID: ALA545724
Max Phase: Preclinical
Molecular Formula: C20H21ClN2S
Molecular Weight: 320.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1ccc(C2CN3CCCC3c3c(C#N)cccc32)cc1.Cl
Standard InChI: InChI=1S/C20H20N2S.ClH/c1-23-16-9-7-14(8-10-16)18-13-22-11-3-6-19(22)20-15(12-21)4-2-5-17(18)20;/h2,4-5,7-10,18-19H,3,6,11,13H2,1H3;1H
Standard InChI Key: NDROAFPXUAHLBM-UHFFFAOYSA-N
Associated Targets(non-human)
Dopamine transporter 139 Activities
Norepinephrine transporter 42 Activities
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Serotonin transporter 150 Activities
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Mus musculus 284745 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: 320.46 | Molecular Weight (Monoisotopic): 320.1347 | AlogP: 4.56 | #Rotatable Bonds: 2 |
| Polar Surface Area: 27.03 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.97 | CX LogP: 4.40 | CX LogD: 2.82 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.76 | Np Likeness Score: -0.69 |
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):