| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2271285
Max Phase: Preclinical
Molecular Formula: C13H10ClF5N4
Molecular Weight: 352.69
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(NCc2ccc(Cl)cc2)nc(C(F)(F)C(F)(F)F)n1
Standard InChI: InChI=1S/C13H10ClF5N4/c1-7-21-10(12(15,16)13(17,18)19)23-11(22-7)20-6-8-2-4-9(14)5-3-8/h2-5H,6H2,1H3,(H,20,21,22,23)
Standard InChI Key: XLVJHWMVEUSZCG-UHFFFAOYSA-N
Associated Targets(non-human)
Cytochrome b6-f complex subunit 4 179 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: 352.69 | Molecular Weight (Monoisotopic): 352.0514 | AlogP: 4.10 | #Rotatable Bonds: 4 |
| Polar Surface Area: 50.70 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.82 | CX Basic pKa: 2.38 | CX LogP: 5.17 | CX LogD: 5.17 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.84 | Np Likeness Score: -1.33 |
References
| 1. KOTAKA E, OHKI S, KUBOYAMA N, OHKI A, KOIZUMI K, KOHNO H, WAKABAYASHI K. (2001) Photosynthetic Electron Transport Inhibitory and Herbicidal Activities of 2-(N-Acylbenzylamino)-4-methyl-6-fluoroalkyl-1, 3, 5-triazine Derivatives, 26 (3): [10.1584/jpestics.26.257] |
Source
Source(1):