| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275311
Max Phase: Preclinical
Molecular Formula: C13H24IN3O3
Molecular Weight: 270.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C(=O)NO)C(CO)Cc1c[n+](CC)cn1C.[I-]
Standard InChI: InChI=1S/C13H23N3O3.HI/c1-4-12(13(18)14-19)10(8-17)6-11-7-16(5-2)9-15(11)3;/h7,9-10,12,17H,4-6,8H2,1-3H3,(H-,14,18,19);1H
Standard InChI Key: CYNKGZKVADDQRG-UHFFFAOYSA-N
Associated Targets(non-human)
Ileum 856 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: 270.35 | Molecular Weight (Monoisotopic): 270.1812 | AlogP: 0.02 | #Rotatable Bonds: 7 |
| Polar Surface Area: 78.37 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.87 | CX Basic pKa: | CX LogP: -3.72 | CX LogD: -3.73 |
| Aromatic Rings: 1 | Heavy Atoms: 19 | QED Weighted: 0.37 | Np Likeness Score: 0.56 |
References
| 1. Ben-Bassat AA, Lavie D.. (1976) Quaternary pilocarpine derivatives as potential acetylcholine antagonists. 2. Alterations in the lactone and imidazole moieties., 19 (7): [PMID:940111] [10.1021/jm00229a014] |
Source
Source(1):