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ID: ALA2272346
Max Phase: Preclinical
Molecular Formula: C15H18F3N3OS
Molecular Weight: 345.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)CCc1sccc1NC(=O)c1cn(C)nc1C(F)(F)F
Standard InChI: InChI=1S/C15H18F3N3OS/c1-9(2)4-5-12-11(6-7-23-12)19-14(22)10-8-21(3)20-13(10)15(16,17)18/h6-9H,4-5H2,1-3H3,(H,19,22)
Standard InChI Key: GUKWDMYNJDQKHS-UHFFFAOYSA-N
Associated Targets(non-human)
Puccinia recondita 281 Activities
Podosphaera xanthii 125 Activities
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Botrytis cinerea 4183 Activities
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Pyricularia grisea 1253 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: 345.39 | Molecular Weight (Monoisotopic): 345.1123 | AlogP: 4.34 | #Rotatable Bonds: 5 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.36 | CX Basic pKa: | CX LogP: 4.80 | CX LogD: 4.80 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.88 | Np Likeness Score: -1.89 |
References
| 1. Yoshikawa Y, Katsuta H, Kishi J, Yanase Y. (2011) Structure-activity relationship of carboxin-related carboxamides as fungicide, 36 (3): [10.1584/jpestics.G10-70] |
Source
Source(1):