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ID: ALA3275304
Max Phase: Preclinical
Molecular Formula: C19H23BrClN3O3
Molecular Weight: 421.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC1C(=O)OCC1Cc1c[n+](C/C(=N\O)c2ccc(Br)cc2)cn1C.[Cl-]
Standard InChI: InChI=1S/C19H22BrN3O3.ClH/c1-3-17-14(11-26-19(17)24)8-16-9-23(12-22(16)2)10-18(21-25)13-4-6-15(20)7-5-13;/h4-7,9,12,14,17H,3,8,10-11H2,1-2H3;1H/b21-18+;
Standard InChI Key: BDMICDICXQEZAO-GOSREXKOSA-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: 421.31 | Molecular Weight (Monoisotopic): 420.0917 | AlogP: 2.70 | #Rotatable Bonds: 6 |
| 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: 4.68 | CX Basic pKa: 0.38 | CX LogP: -0.59 | CX LogD: -1.75 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.26 | Np Likeness Score: 0.61 |
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):