| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275312
Max Phase: Preclinical
Molecular Formula: C19H26Br2N4O4
Molecular Weight: 454.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C(=O)NO)C(CO)Cc1c[n+](C/C(=N\O)c2ccc(Br)cc2)cn1C.[Br-]
Standard InChI: InChI=1S/C19H25BrN4O4.BrH/c1-3-17(19(26)22-28)14(11-25)8-16-9-24(12-23(16)2)10-18(21-27)13-4-6-15(20)7-5-13;/h4-7,9,12,14,17,25H,3,8,10-11H2,1-2H3,(H2-,22,26,27,28);1H/b21-18+;
Standard InChI Key: XQLDHUSNFBQTQU-GOSREXKOSA-N
Associated Targets(non-human)
Ileum 856 Activities
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 454.35 | Molecular Weight (Monoisotopic): 453.1132 | AlogP: 1.64 | #Rotatable Bonds: 9 |
| Polar Surface Area: 110.96 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.68 | CX Basic pKa: 0.42 | CX LogP: -2.06 | CX LogD: -3.24 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.15 | Np Likeness Score: 0.06 |
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):