| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA265110
Max Phase: Preclinical
Molecular Formula: C20H19N3O
Molecular Weight: 317.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: c1ccc(CNCCO/N=C2\c3ccccc3-n3cccc32)cc1
Standard InChI: InChI=1S/C20H19N3O/c1-2-7-16(8-3-1)15-21-12-14-24-22-20-17-9-4-5-10-18(17)23-13-6-11-19(20)23/h1-11,13,21H,12,14-15H2/b22-20+
Standard InChI Key: YJNPVKYWRQNPBX-LSDHQDQOSA-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: 317.39 | Molecular Weight (Monoisotopic): 317.1528 | AlogP: 3.35 | #Rotatable Bonds: 6 |
| Polar Surface Area: 38.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.93 | CX LogP: 4.09 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.44 | Np Likeness Score: -0.87 |
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):