| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2270591
Max Phase: Preclinical
Molecular Formula: C13H6BrF3N2O2
Molecular Weight: 359.10
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C(=O)c2c(nc3ccccn23)C(Br)=C1CC(F)(F)F
Standard InChI: InChI=1S/C13H6BrF3N2O2/c14-8-6(5-13(15,16)17)11(20)12(21)10-9(8)18-7-3-1-2-4-19(7)10/h1-4H,5H2
Standard InChI Key: PPAOEHGGJRNCJR-UHFFFAOYSA-N
Associated Targets(non-human)
Photosystem Q(B) protein 72 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: 359.10 | Molecular Weight (Monoisotopic): 357.9565 | AlogP: 3.16 | #Rotatable Bonds: 1 |
| Polar Surface Area: 51.44 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.73 | CX Basic pKa: 3.21 | CX LogP: 2.65 | CX LogD: 2.65 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.74 | Np Likeness Score: -1.12 |
References
| 1. Oettmeier W, Masson K, Hecht H.. (2001) Heterocyclic ortho-quinones, a novel type of Photosystem II inhibitors., 1504 (2): [PMID:11245798] [10.1016/s0005-2728(00)00263-2] |
Source
Source(1):