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ID: ALA544998
Max Phase: Preclinical
Molecular Formula: C20H23ClN2OS
Molecular Weight: 338.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(-c2cc3ccccc3nc2SCCN(C)C)cc1.Cl
Standard InChI: InChI=1S/C20H22N2OS.ClH/c1-22(2)12-13-24-20-18(15-8-10-17(23-3)11-9-15)14-16-6-4-5-7-19(16)21-20;/h4-11,14H,12-13H2,1-3H3;1H
Standard InChI Key: OUZVRPOOBPZJQL-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 1 (5-HT1) receptor 408 Activities
Serotonin 2 (5-HT2) receptor 2078 Activities
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Mus musculus 284745 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: 338.48 | Molecular Weight (Monoisotopic): 338.1453 | AlogP: 4.56 | #Rotatable Bonds: 6 |
| Polar Surface Area: 25.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.47 | CX LogP: 4.60 | CX LogD: 3.50 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.62 | Np Likeness Score: -1.00 |
References
| 1. Blackburn TP, Cox B, Guildford AJ, Le Count DJ, Middlemiss DN, Pearce RJ, Thornber CW.. (1987) Synthesis and 5-hydroxytryptamine antagonist activity of 2-[[2-(dimethylamino)ethyl]thio]-3-phenylquinoline and its analogues., 30 (12): [PMID:3681895] [10.1021/jm00395a013] |
Source
Source(1):