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ID: ALA2272354
Max Phase: Preclinical
Molecular Formula: C18H20F3N3O
Molecular Weight: 351.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CC(C)(C)c2cccc(NC(=O)c3cn(C)nc3C(F)(F)F)c21
Standard InChI: InChI=1S/C18H20F3N3O/c1-10-8-17(2,3)12-6-5-7-13(14(10)12)22-16(25)11-9-24(4)23-15(11)18(19,20)21/h5-7,9-10H,8H2,1-4H3,(H,22,25)
Standard InChI Key: LRCCWFKSGWHDQR-UHFFFAOYSA-N
Associated Targets(non-human)
Pyricularia grisea 1253 Activities
Puccinia recondita 281 Activities
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Podosphaera xanthii 125 Activities
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Botrytis cinerea 4183 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: 351.37 | Molecular Weight (Monoisotopic): 351.1558 | AlogP: 4.48 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.92 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.64 | CX LogD: 4.64 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -0.85 |
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):