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ID: ALA95393
Max Phase: Preclinical
Molecular Formula: C18H12Cl2N6O2
Molecular Weight: 415.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: N#Cc1ccc(C(=O)c2c(Cl)cc(Cn3nnc(C(N)=O)c3N)cc2Cl)cc1
Standard InChI: InChI=1S/C18H12Cl2N6O2/c19-12-5-10(8-26-17(22)15(18(23)28)24-25-26)6-13(20)14(12)16(27)11-3-1-9(7-21)2-4-11/h1-6H,8,22H2,(H2,23,28)
Standard InChI Key: JIQKVTOCASULCE-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: 415.24 | Molecular Weight (Monoisotopic): 414.0399 | AlogP: 2.42 | #Rotatable Bonds: 5 |
| Polar Surface Area: 140.68 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.08 | CX Basic pKa: 0.38 | CX LogP: 3.42 | CX LogD: 3.42 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.61 | 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):