| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA544531
Max Phase: Preclinical
Molecular Formula: C21H25ClN2S
Molecular Weight: 336.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCSc1nc2ccccc2cc1-c1ccccc1.Cl
Standard InChI: InChI=1S/C21H24N2S.ClH/c1-3-23(4-2)14-15-24-21-19(17-10-6-5-7-11-17)16-18-12-8-9-13-20(18)22-21;/h5-13,16H,3-4,14-15H2,1-2H3;1H
Standard InChI Key: JJZNMTWFGODENM-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 1 (5-HT1) receptor 408 Activities
Serotonin 2 (5-HT2) receptor 2078 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Mus musculus 284745 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Rattus norvegicus 775804 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 336.50 | Molecular Weight (Monoisotopic): 336.1660 | AlogP: 5.34 | #Rotatable Bonds: 7 |
| Polar Surface Area: 16.13 | Molecular Species: BASE | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 9.02 | CX LogP: 5.47 | CX LogD: 3.84 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.54 | Np Likeness Score: -1.14 |
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):