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ID: ALA99042
Max Phase: Preclinical
Molecular Formula: C17H12Cl2IN5O2
Molecular Weight: 516.13
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=O)c1nnn(Cc2cc(Cl)c(C(=O)c3ccc(I)cc3)c(Cl)c2)c1N
Standard InChI: InChI=1S/C17H12Cl2IN5O2/c18-11-5-8(7-25-16(21)14(17(22)27)23-24-25)6-12(19)13(11)15(26)9-1-3-10(20)4-2-9/h1-6H,7,21H2,(H2,22,27)
Standard InChI Key: LXPXOYNUTGFXLE-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: 516.13 | Molecular Weight (Monoisotopic): 514.9413 | AlogP: 3.15 | #Rotatable Bonds: 5 |
| Polar Surface Area: 116.89 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.08 | CX Basic pKa: 0.38 | CX LogP: 4.49 | CX LogD: 4.49 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.40 | Np Likeness Score: -1.73 |
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):