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ID: ALA544293
Max Phase: Preclinical
Molecular Formula: C18H19ClN2S
Molecular Weight: 294.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CNCCSc1nc2ccccc2cc1-c1ccccc1.Cl
Standard InChI: InChI=1S/C18H18N2S.ClH/c1-19-11-12-21-18-16(14-7-3-2-4-8-14)13-15-9-5-6-10-17(15)20-18;/h2-10,13,19H,11-12H2,1H3;1H
Standard InChI Key: IJPHQUUJCRLHOH-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: 294.42 | Molecular Weight (Monoisotopic): 294.1191 | AlogP: 4.21 | #Rotatable Bonds: 5 |
| Polar Surface Area: 24.92 | Molecular Species: BASE | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.41 | CX LogP: 4.38 | CX LogD: 2.38 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.56 | Np Likeness Score: -0.76 |
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):