| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA344248
Max Phase: Preclinical
Molecular Formula: C13H15N3OS
Molecular Weight: 261.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)CCO/N=C1\c2sccc2-n2cccc21
Standard InChI: InChI=1S/C13H15N3OS/c1-15(2)7-8-17-14-12-10-4-3-6-16(10)11-5-9-18-13(11)12/h3-6,9H,7-8H2,1-2H3/b14-12-
Standard InChI Key: BLLXLUVDRGHQHD-OWBHPGMISA-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: 261.35 | Molecular Weight (Monoisotopic): 261.0936 | AlogP: 2.18 | #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: 7.82 | CX LogP: 2.66 | CX LogD: 2.10 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.53 | Np Likeness Score: -1.43 |
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):