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ID: ALA2272332
Max Phase: Preclinical
Molecular Formula: C16H19F3N2OS2
Molecular Weight: 376.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(C(F)(F)F)c(C(=O)Nc2ccsc2C(C)CC(C)C)s1
Standard InChI: InChI=1S/C16H19F3N2OS2/c1-8(2)7-9(3)12-11(5-6-23-12)21-15(22)13-14(16(17,18)19)20-10(4)24-13/h5-6,8-9H,7H2,1-4H3,(H,21,22)
Standard InChI Key: VOQGNXPXIGANEG-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: 376.47 | Molecular Weight (Monoisotopic): 376.0891 | AlogP: 5.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 41.99 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.51 | CX Basic pKa: | CX LogP: 5.58 | CX LogD: 5.58 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.70 | Np Likeness Score: -1.63 |
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):