| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2272347
Max Phase: Preclinical
Molecular Formula: C12H12F3N3OS
Molecular Weight: 303.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1sccc1NC(=O)c1cn(C)nc1C(F)(F)F
Standard InChI: InChI=1S/C12H12F3N3OS/c1-3-9-8(4-5-20-9)16-11(19)7-6-18(2)17-10(7)12(13,14)15/h4-6H,3H2,1-2H3,(H,16,19)
Standard InChI Key: WVHRKPXAXPXXOW-UHFFFAOYSA-N
Associated Targets(non-human)
Botrytis cinerea 4183 Activities
Pyricularia grisea 1253 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Puccinia recondita 281 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Podosphaera xanthii 125 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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 |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 303.31 | Molecular Weight (Monoisotopic): 303.0653 | AlogP: 3.32 | #Rotatable Bonds: 3 |
| 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: 3.63 | CX LogD: 3.63 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.95 | Np Likeness Score: -2.40 |
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):