| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA342138
Max Phase: Preclinical
Molecular Formula: C17H21N3OS
Molecular Weight: 315.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1csc2c1-n1cccc1/C2=N/OCCN1CCCCC1
Standard InChI: InChI=1S/C17H21N3OS/c1-13-12-22-17-15(14-6-5-9-20(14)16(13)17)18-21-11-10-19-7-3-2-4-8-19/h5-6,9,12H,2-4,7-8,10-11H2,1H3/b18-15-
Standard InChI Key: MPZDFMTUBDIVPH-SDXDJHTJSA-N
Associated Targets(Human)
Serotonin 3 (5-HT3) receptor 617 Activities
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: 315.44 | Molecular Weight (Monoisotopic): 315.1405 | AlogP: 3.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 29.76 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.92 | CX LogP: 4.02 | CX LogD: 3.39 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.55 | Np Likeness Score: -1.27 |
References
| 1. Baglin I, Daveu C, Lancelot JC, Bureau R, Dauphin F, Pfeiffer B, Renard P, Delagrange P, Rault S.. (2001) First tricyclic oximino derivatives as 5-HT3 ligands., 11 (4): [PMID:11229746] [10.1016/s0960-894x(00)00691-0] |
Source
Source(1):