| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2271167
Max Phase: Preclinical
Molecular Formula: C19H13ClFN5O2
Molecular Weight: 397.80
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)c(-c2nnc(Nc3ccccc3F)o2)nn1-c1ccccc1Cl
Standard InChI: InChI=1S/C19H13ClFN5O2/c1-11-10-16(27)17(25-26(11)15-9-5-2-6-12(15)20)18-23-24-19(28-18)22-14-8-4-3-7-13(14)21/h2-10H,1H3,(H,22,24)
Standard InChI Key: BVTOSGCPYSUSMF-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: 397.80 | Molecular Weight (Monoisotopic): 397.0742 | AlogP: 4.13 | #Rotatable Bonds: 4 |
| Polar Surface Area: 85.84 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 5.92 | CX Basic pKa: | CX LogP: 4.48 | CX LogD: 3.22 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -2.15 |
References
| 1. 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):