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ID: ALA99459
Max Phase: Preclinical
Molecular Formula: C19H15Cl2N5O4
Molecular Weight: 448.27
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(C(=O)c2c(Cl)cc(Cn3nnc(C(N)=O)c3N)cc2Cl)cc1
Standard InChI: InChI=1S/C19H15Cl2N5O4/c1-30-19(29)11-4-2-10(3-5-11)16(27)14-12(20)6-9(7-13(14)21)8-26-17(22)15(18(23)28)24-25-26/h2-7H,8,22H2,1H3,(H2,23,28)
Standard InChI Key: NPTSNQYQIRQZFS-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 |
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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: 448.27 | Molecular Weight (Monoisotopic): 447.0501 | AlogP: 2.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 143.19 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | 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: 30 | QED Weighted: 0.44 | Np Likeness Score: -1.26 |
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):