| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3275313
Max Phase: Preclinical
Molecular Formula: C19H26BrN5O6
Molecular Weight: 420.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCC(C(=O)NO)C(CO)Cc1c[n+](C/C(=N\O)c2ccc([N+](=O)[O-])cc2)cn1C.[Br-]
Standard InChI: InChI=1S/C19H25N5O6.BrH/c1-3-17(19(26)21-28)14(11-25)8-16-9-23(12-22(16)2)10-18(20-27)13-4-6-15(7-5-13)24(29)30;/h4-7,9,12,14,17,25H,3,8,10-11H2,1-2H3,(H2-,21,26,27,28);1H/b20-18+;
Standard InChI Key: JCNHDTHHWSGFEH-KPJFUTMLSA-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: 420.45 | Molecular Weight (Monoisotopic): 420.1878 | AlogP: 0.78 | #Rotatable Bonds: 10 |
| Polar Surface Area: 154.10 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 11 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.36 | CX Basic pKa: 0.14 | CX LogP: -2.89 | CX LogD: -3.74 |
| Aromatic Rings: 2 | Heavy Atoms: 30 | QED Weighted: 0.11 | Np Likeness Score: -0.19 |
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):