| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA343384
Max Phase: Preclinical
Molecular Formula: C12H13N3OS
Molecular Weight: 247.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1csc2c1-n1cccc1/C2=N/OCCN
Standard InChI: InChI=1S/C12H13N3OS/c1-8-7-17-12-10(14-16-6-4-13)9-3-2-5-15(9)11(8)12/h2-3,5,7H,4,6,13H2,1H3/b14-10-
Standard InChI Key: UVZMYAXDXQFDBO-UVTDQMKNSA-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: 247.32 | Molecular Weight (Monoisotopic): 247.0779 | AlogP: 1.89 | #Rotatable Bonds: 3 |
| Polar Surface Area: 52.54 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.86 | CX LogP: 2.36 | CX LogD: 0.89 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.57 | Np Likeness Score: -0.99 |
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):