| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2271176
Max Phase: Preclinical
Molecular Formula: C20H16ClN5O3
Molecular Weight: 409.83
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(Nc2nnc(-c3nn(-c4ccc(Cl)cc4)c(C)cc3=O)o2)cc1
Standard InChI: InChI=1S/C20H16ClN5O3/c1-12-11-17(27)18(25-26(12)15-7-3-13(21)4-8-15)19-23-24-20(29-19)22-14-5-9-16(28-2)10-6-14/h3-11H,1-2H3,(H,22,24)
Standard InChI Key: RPASNUFKQJLVNG-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: 409.83 | Molecular Weight (Monoisotopic): 409.0942 | AlogP: 4.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 95.07 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.76 | CX Basic pKa: | CX LogP: 4.18 | CX LogD: 4.16 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.53 | Np Likeness Score: -1.83 |
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):