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ID: ALA3275308
Max Phase: Preclinical
Molecular Formula: C18H25Br2N3O3
Molecular Weight: 411.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C(=O)NO)C(CO)Cc1c[n+](Cc2ccc(Br)cc2)cn1C.[Br-]
Standard InChI: InChI=1S/C18H24BrN3O3.BrH/c1-3-17(18(24)20-25)14(11-23)8-16-10-22(12-21(16)2)9-13-4-6-15(19)7-5-13;/h4-7,10,12,14,17,23H,3,8-9,11H2,1-2H3,(H-,20,24,25);1H
Standard InChI Key: WKLDATGIRXRCAS-UHFFFAOYSA-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: 411.32 | Molecular Weight (Monoisotopic): 410.1074 | AlogP: 1.81 | #Rotatable Bonds: 8 |
| 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: -1.58 | CX LogD: -1.59 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.35 | Np Likeness Score: 0.15 |
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):