| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA1788272
Max Phase: Preclinical
Molecular Formula: C20H21ClN3O2+
Molecular Weight: 370.86
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Nc1ccc2c3c(cccc13)C(=O)N([C@H]1C[N+]3(CCl)CCC1CC3)C2=O
Standard InChI: InChI=1S/C20H20ClN3O2/c21-11-24-8-6-12(7-9-24)17(10-24)23-19(25)14-3-1-2-13-16(22)5-4-15(18(13)14)20(23)26/h1-5,12,17H,6-11H2,(H-,22,25,26)/p+1/t12?,17-,24?/m0/s1
Standard InChI Key: ZOQKKUXZHIYKSU-BYGMSLGZSA-O
Associated Targets(non-human)
Serotonin 3 (5-HT3) receptor 1834 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: 370.86 | Molecular Weight (Monoisotopic): 370.1317 | AlogP: 2.82 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.53 | CX LogP: -2.10 | CX LogD: -2.10 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.29 | Np Likeness Score: 0.00 |
References
| 1. Langlois M, Soulier J, Mathe-Allainmat M, Gallais C, Bremont B, Shen S. (1994) N-chloromethyl quinuclidinium derivatives: A new class of irreversible ligands for 5-HT3 receptors., 4 (7): [10.1016/S0960-894X(01)80269-9] |
Source
Source(1):