| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2260619
Max Phase: Preclinical
Molecular Formula: C17H17NO2S
Molecular Weight: 299.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(CCc2nc3ccccc3s2)cc1OC
Standard InChI: InChI=1S/C17H17NO2S/c1-19-14-9-7-12(11-15(14)20-2)8-10-17-18-13-5-3-4-6-16(13)21-17/h3-7,9,11H,8,10H2,1-2H3
Standard InChI Key: ATMMPPXIZYWBPI-UHFFFAOYSA-N
Associated Targets(non-human)
Serotonin 2b (5-HT2b) receptor 321 Activities
Serotonin 2c (5-HT2c) receptor 1134 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Serotonin 2a (5-HT2a) receptor 3540 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 299.40 | Molecular Weight (Monoisotopic): 299.0980 | AlogP: 4.10 | #Rotatable Bonds: 5 |
| Polar Surface Area: 31.35 | 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: 2.84 | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.71 | Np Likeness Score: -1.19 |
References
| 1. Giorgioni G, Accorroni B, Di Stefano A, Marucci G, Siniscalchi A, Claudi F. (2005) Benzimidazole, Benzoxazole and Benzothiazole Derivatives as 5HT2B Receptor Ligands. Synthesis and Preliminary Pharmacological Evaluation, 14 (2): [10.1007/s00044-005-0125-z] |
Source
Source(1):