| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2093898
Max Phase: Preclinical
Molecular Formula: C17H22ClN3O
Molecular Weight: 283.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Cn1cc(C(=O)N[C@@H]2CN3CCC2CC3)c2ccccc21
Standard InChI: InChI=1S/C17H21N3O.ClH/c1-19-10-14(13-4-2-3-5-16(13)19)17(21)18-15-11-20-8-6-12(15)7-9-20;/h2-5,10,12,15H,6-9,11H2,1H3,(H,18,21);1H/t15-;/m1./s1
Standard InChI Key: LVFGQYFAODDAFU-XFULWGLBSA-N
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: 283.37 | Molecular Weight (Monoisotopic): 283.1685 | AlogP: 2.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 37.27 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.04 | CX LogP: 1.75 | CX LogD: 1.02 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.92 | Np Likeness Score: -0.73 |
References
| 1. Clark RD, Miller AB, Berger J, Repke DB, Weinhardt KK, Kowalczyk BA, Eglen RM, Bonhaus DW, Lee CH, Michel AD.. (1993) 2-(Quinuclidin-3-yl)pyrido[4,3-b]indol-1-ones and isoquinolin-1-ones. Potent conformationally restricted 5-HT3 receptor antagonists., 36 (18): [PMID:8410977] [10.1021/jm00070a008] |
Source
Source(1):