| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA3275305
Max Phase: Preclinical
Molecular Formula: C25H28ClN3O3
Molecular Weight: 418.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1C(=O)OCC1Cc1c[n+](C/C(=N\O)c2ccc(-c3ccccc3)cc2)cn1C.[Cl-]
Standard InChI: InChI=1S/C25H27N3O3.ClH/c1-3-23-21(16-31-25(23)29)13-22-14-28(17-27(22)2)15-24(26-30)20-11-9-19(10-12-20)18-7-5-4-6-8-18;/h4-12,14,17,21,23H,3,13,15-16H2,1-2H3;1H/b26-24+;
Standard InChI Key: NKDREJNKQHMSKF-DVNIKIMTSA-N
Associated Targets(non-human)
Ileum 856 Activities
Mus musculus 284745 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 418.52 | Molecular Weight (Monoisotopic): 418.2125 | AlogP: 3.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 67.70 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.33 | CX Basic pKa: 1.09 | CX LogP: 0.29 | CX LogD: -0.84 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.21 | Np Likeness Score: 0.53 |
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):