| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2270896
Max Phase: Preclinical
Molecular Formula: C20H13ClF3N5OS
Molecular Weight: 463.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)c(-c2nnc(Nc3cccc(C(F)(F)F)c3)s2)nn1-c1ccccc1Cl
Standard InChI: InChI=1S/C20H13ClF3N5OS/c1-11-9-16(30)17(28-29(11)15-8-3-2-7-14(15)21)18-26-27-19(31-18)25-13-6-4-5-12(10-13)20(22,23)24/h2-10H,1H3,(H,25,27)
Standard InChI Key: XYXWXJYVHGNHCV-UHFFFAOYSA-N
Associated Targets(non-human)
Puccinia recondita 281 Activities
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: 463.87 | Molecular Weight (Monoisotopic): 463.0481 | AlogP: 5.48 | #Rotatable Bonds: 4 |
| Polar Surface Area: 72.70 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.40 | CX Basic pKa: | CX LogP: 6.01 | CX LogD: 6.00 |
| Aromatic Rings: 4 | Heavy Atoms: 31 | QED Weighted: 0.43 | Np Likeness Score: -2.24 |
References
| 1. Zou XJ, Jin GY, Zhang ZX.. (2002) Synthesis, fungicidal activity, and QSAR of pyridazinonethiadiazoles., 50 (6): [PMID:11879019] [10.1021/jf0109266] |
| 2. Zou XJ, Lai LH, Jin GY, Zhang ZX.. (2002) Synthesis, fungicidal activity, and 3D-QSAR of pyridazinone-substituted 1,3,4-oxadiazoles and 1,3,4-thiadiazoles., 50 (13): [PMID:12059155] [10.1021/jf0201677] |
Source
Source(1):