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ID: ALA541554
Max Phase: Preclinical
Molecular Formula: C22H27ClN2OS
Molecular Weight: 366.53
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCOc1ccc(-c2cc3ccccc3nc2SCCN(C)C)cc1.Cl
Standard InChI: InChI=1S/C22H26N2OS.ClH/c1-4-14-25-19-11-9-17(10-12-19)20-16-18-7-5-6-8-21(18)23-22(20)26-15-13-24(2)3;/h5-12,16H,4,13-15H2,1-3H3;1H
Standard InChI Key: QKHGAVPSMAIURI-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: 366.53 | Molecular Weight (Monoisotopic): 366.1766 | AlogP: 5.34 | #Rotatable Bonds: 8 |
| Polar Surface Area: 25.36 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.47 | CX LogP: 5.48 | CX LogD: 4.38 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.50 | Np Likeness Score: -1.12 |
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):