| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA329306
Max Phase: Preclinical
Molecular Formula: C12H4Cl2F6N4
Molecular Weight: 389.09
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cc(Cl)c(-n2cc(C3(C(F)(F)F)N=N3)cn2)c(Cl)c1
Standard InChI: InChI=1S/C12H4Cl2F6N4/c13-7-1-5(11(15,16)17)2-8(14)9(7)24-4-6(3-21-24)10(22-23-10)12(18,19)20/h1-4H
Standard InChI Key: HUOVVNDFQLHQOR-UHFFFAOYSA-N
Associated Targets(Human)
GABA receptor beta-3 subunit 28 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: 389.09 | Molecular Weight (Monoisotopic): 387.9717 | AlogP: 5.38 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.54 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 0.90 | CX LogP: 5.44 | CX LogD: 5.44 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.64 | Np Likeness Score: -0.93 |
References
| 1. Sirisoma NS, Ratra GS, Tomizawa M, Casida JE.. (2001) Fipronil-based photoaffinity probe for Drosophila and human beta 3 GABA receptors., 11 (22): [PMID:11677140] [10.1016/s0960-894x(01)00604-7] |
Source
Source(1):