| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275314
Max Phase: Preclinical
Molecular Formula: C25H31BrN4O4
Molecular Weight: 451.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C(=O)NO)C(CO)Cc1c[n+](C/C(=N\O)c2ccc(-c3ccccc3)cc2)cn1C.[Br-]
Standard InChI: InChI=1S/C25H30N4O4.BrH/c1-3-23(25(31)27-33)21(16-30)13-22-14-29(17-28(22)2)15-24(26-32)20-11-9-19(10-12-20)18-7-5-4-6-8-18;/h4-12,14,17,21,23,30H,3,13,15-16H2,1-2H3,(H2-,27,31,32,33);1H/b26-24+;
Standard InChI Key: SDKDEAIAOFAKPM-DVNIKIMTSA-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: 451.55 | Molecular Weight (Monoisotopic): 451.2340 | AlogP: 2.54 | #Rotatable Bonds: 10 |
| Polar Surface Area: 110.96 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.33 | CX Basic pKa: 1.10 | CX LogP: -1.18 | CX LogD: -2.33 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.12 | Np Likeness Score: 0.07 |
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):