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ID: ALA2272611
Max Phase: Preclinical
Molecular Formula: C18H14F3N3O
Molecular Weight: 345.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cn1cc(C(=O)Nc2ccccc2-c2ccccc2)c(C(F)(F)F)n1
Standard InChI: InChI=1S/C18H14F3N3O/c1-24-11-14(16(23-24)18(19,20)21)17(25)22-15-10-6-5-9-13(15)12-7-3-2-4-8-12/h2-11H,1H3,(H,22,25)
Standard InChI Key: VHUQMMXFLWRVDQ-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: 345.32 | Molecular Weight (Monoisotopic): 345.1089 | AlogP: 4.36 | #Rotatable Bonds: 3 |
| 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: 13.92 | CX Basic pKa: | CX LogP: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.77 | Np Likeness Score: -1.65 |
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):