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ID: ALA3275306
Max Phase: Preclinical
Molecular Formula: C19H25Br2N3O4
Molecular Weight: 439.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C(=O)NO)C(CO)Cc1c[n+](CC(=O)c2ccc(Br)cc2)cn1C.[Br-]
Standard InChI: InChI=1S/C19H24BrN3O4.BrH/c1-3-17(19(26)21-27)14(11-24)8-16-9-23(12-22(16)2)10-18(25)13-4-6-15(20)7-5-13;/h4-7,9,12,14,17,24H,3,8,10-11H2,1-2H3,(H-,21,26,27);1H
Standard InChI Key: NDWXPECDMQWJQE-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: 439.33 | Molecular Weight (Monoisotopic): 438.1023 | AlogP: 1.64 | #Rotatable Bonds: 9 |
| Polar Surface Area: 95.44 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.87 | CX Basic pKa: | CX LogP: -2.07 | CX LogD: -2.09 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.24 | Np Likeness Score: 0.03 |
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):