| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2153252
Max Phase: Preclinical
Molecular Formula: C14H14ClN3O4
Molecular Weight: 323.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCCCOC(=O)c1cc(-n2cnc([N+](=O)[O-])c2)ccc1Cl
Standard InChI: InChI=1S/C14H14ClN3O4/c1-2-3-6-22-14(19)11-7-10(4-5-12(11)15)17-8-13(16-9-17)18(20)21/h4-5,7-9H,2-3,6H2,1H3
Standard InChI Key: PJUGHRILDBVDCP-UHFFFAOYSA-N
Associated Targets(non-human)
Trypanosoma brucei rhodesiense 7991 Activities
L6 7924 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 323.74 | Molecular Weight (Monoisotopic): 323.0673 | AlogP: 3.39 | #Rotatable Bonds: 6 |
| Polar Surface Area: 87.26 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.59 | CX LogP: 4.20 | CX LogD: 4.20 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.35 | Np Likeness Score: -1.74 |
References
| 1. Trunz BB, Jędrysiak R, Tweats D, Brun R, Kaiser M, Suwiński J, Torreele E.. (2011) 1-Aryl-4-nitro-1H-imidazoles, a new promising series for the treatment of human African trypanosomiasis., 46 (5): [PMID:21353728] [10.1016/j.ejmech.2011.01.071] |
Source
Source(1):