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ID: ALA2269019
Max Phase: Preclinical
Molecular Formula: C15H16F3N3O
Molecular Weight: 311.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(Nc2ccc(OC(F)(F)F)cc2)nc(C(C)C)n1
Standard InChI: InChI=1S/C15H16F3N3O/c1-9(2)14-19-10(3)8-13(21-14)20-11-4-6-12(7-5-11)22-15(16,17)18/h4-9H,1-3H3,(H,19,20,21)
Standard InChI Key: CQTRWWGAVDGCAQ-UHFFFAOYSA-N
Associated Targets(non-human)
Thanatephorus cucumeris 609 Activities
Sclerotinia sclerotiorum 877 Activities
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Ceratobasidium cereale 139 Activities
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Rhizoctonia solani 2251 Activities
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Phytophthora infestans 820 Activities
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Macrophoma 17 Activities
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Fusarium fujikuroi 210 Activities
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Fusarium graminearum 1554 Activities
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Mycosphaerella arachidis 441 Activities
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Bipolaris maydis 114 Activities
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Botrytis cinerea 4183 Activities
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Alternaria solani 773 Activities
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Alternaria mali 94 Activities
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Alternaria kikuchiana 71 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: 311.31 | Molecular Weight (Monoisotopic): 311.1245 | AlogP: 4.55 | #Rotatable Bonds: 4 |
| Polar Surface Area: 47.04 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.95 | CX LogP: 5.45 | CX LogD: 5.43 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.90 | Np Likeness Score: -1.51 |
References
| 1. Sun L, Wu J, Zhang L, Luo M, Sun D.. (2011) Synthesis and Antifungal Activities of Some Novel Pyrimidine Derivatives, 16 (7): [10.3390/molecules16075618] |
Source
Source(1):