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ID: ALA3275309
Max Phase: Preclinical
Molecular Formula: C18H24Cl3N3O3
Molecular Weight: 401.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C(=O)NO)C(CO)Cc1c[n+](Cc2ccc(Cl)c(Cl)c2)cn1C.[Cl-]
Standard InChI: InChI=1S/C18H23Cl2N3O3.ClH/c1-3-15(18(25)21-26)13(10-24)7-14-9-23(11-22(14)2)8-12-4-5-16(19)17(20)6-12;/h4-6,9,11,13,15,24H,3,7-8,10H2,1-2H3,(H-,21,25,26);1H
Standard InChI Key: PDVGHNKWAGUTDN-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: 401.31 | Molecular Weight (Monoisotopic): 400.1189 | AlogP: 2.35 | #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: -1.14 | CX LogD: -1.15 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.36 | 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):