| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2270224
Max Phase: Preclinical
Molecular Formula: C12H13BrN4
Molecular Weight: 293.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc(C)nc(NCc2ccc(Br)cc2)n1
Standard InChI: InChI=1S/C12H13BrN4/c1-8-15-9(2)17-12(16-8)14-7-10-3-5-11(13)6-4-10/h3-6H,7H2,1-2H3,(H,14,15,16,17)
Standard InChI Key: WVVNLYWQIUGUMP-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: 293.17 | Molecular Weight (Monoisotopic): 292.0324 | AlogP: 2.86 | #Rotatable Bonds: 3 |
| 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: | CX Basic pKa: 5.58 | CX LogP: 3.55 | CX LogD: 3.54 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.95 | Np Likeness Score: -1.24 |
References
| 1. INOUE H, OHKI S, KOTAKA E, KUBOYAMA N, OHKI A, KOIZUMI K, KOHNO H, BOGER P, WAKABAYASHI K. (2000) Photosynthetic Electron Transport Inhibitory and Herbicidal Activities of 2-(Fluorinated methyl-4-benzylamino-6-methyl)-1, 3, 5-triazines, 25 (2): [10.1584/jpestics.25.101] |
Source
Source(1):