| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3600561
Max Phase: Preclinical
Molecular Formula: C16H23F3N4S
Molecular Weight: 360.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CSc1nc(NC2CCCC2)c(C(F)(F)F)c(NC2CCCC2)n1
Standard InChI: InChI=1S/C16H23F3N4S/c1-24-15-22-13(20-10-6-2-3-7-10)12(16(17,18)19)14(23-15)21-11-8-4-5-9-11/h10-11H,2-9H2,1H3,(H2,20,21,22,23)
Standard InChI Key: MGWRUGHQFHTGMR-UHFFFAOYSA-N
Associated Targets(Human)
GABA-B receptor 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: 360.45 | Molecular Weight (Monoisotopic): 360.1596 | AlogP: 4.93 | #Rotatable Bonds: 5 |
| Polar Surface Area: 49.84 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 7.55 | CX LogP: 5.08 | CX LogD: 4.70 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.58 | Np Likeness Score: -0.98 |
References
| 1. Brown KM, Roy KK, Hockerman GH, Doerksen RJ, Colby DA.. (2015) Activation of the γ-Aminobutyric Acid Type B (GABA(B)) Receptor by Agonists and Positive Allosteric Modulators., 58 (16): [PMID:25856547] [10.1021/jm5018913] |
Source
Source(1):