| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2153253
Max Phase: Preclinical
Molecular Formula: C10H6ClN3O4
Molecular Weight: 267.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(-n2cnc([N+](=O)[O-])c2)ccc1Cl
Standard InChI: InChI=1S/C10H6ClN3O4/c11-8-2-1-6(3-7(8)10(15)16)13-4-9(12-5-13)14(17)18/h1-5H,(H,15,16)
Standard InChI Key: ICKZUHUJZDYAIN-UHFFFAOYSA-N
Associated Targets(non-human)
Trypanosoma brucei rhodesiense 7991 Activities
L6 7924 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: 267.63 | Molecular Weight (Monoisotopic): 267.0047 | AlogP: 2.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 98.26 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.94 | CX Basic pKa: 0.59 | CX LogP: 2.53 | CX LogD: -0.95 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.68 | Np Likeness Score: -1.91 |
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):