| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA319935
Max Phase: Preclinical
Molecular Formula: C17H13Cl2N5O2
Molecular Weight: 390.23
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1nnn(Cc2ccc(C(=O)c3c(Cl)cccc3Cl)cc2)c1N
Standard InChI: InChI=1S/C17H13Cl2N5O2/c18-11-2-1-3-12(19)13(11)15(25)10-6-4-9(5-7-10)8-24-16(20)14(17(21)26)22-23-24/h1-7H,8,20H2,(H2,21,26)
Standard InChI Key: WAUOJXWDROTZNF-UHFFFAOYSA-N
Associated Targets(non-human)
Eimeria acervulina 464 Activities
Eimeria tenella 990 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 |
|---|
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: 390.23 | Molecular Weight (Monoisotopic): 389.0446 | AlogP: 2.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 116.89 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.08 | CX Basic pKa: 0.38 | CX LogP: 3.56 | CX LogD: 3.56 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.65 | Np Likeness Score: -1.64 |
References
| 1. Bochis RJ, Chabala JC, Harris E, Peterson LH, Barash L, Beattie T, Brown JE, Graham DW, Waksmunski FS, Tischler M.. (1991) Benzylated 1,2,3-triazoles as anticoccidiostats., 34 (9): [PMID:1895303] [10.1021/jm00113a024] |
Source
Source(1):