| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA508949
Max Phase: Preclinical
Molecular Formula: C3H6ClN3OS
Molecular Weight: 131.16
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCc1nnc(S)o1
Standard InChI: InChI=1S/C3H5N3OS.ClH/c4-1-2-5-6-3(8)7-2;/h1,4H2,(H,6,8);1H
Standard InChI Key: UZJMOGLTRDKRCS-UHFFFAOYSA-N
Associated Targets(non-human)
GABA receptor alpha-6 subunit 76 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: 131.16 | Molecular Weight (Monoisotopic): 131.0153 | AlogP: -0.18 | #Rotatable Bonds: 1 |
| Polar Surface Area: 64.94 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.07 | CX Basic pKa: 7.19 | CX LogP: -1.51 | CX LogD: -1.67 |
| Aromatic Rings: 1 | Heavy Atoms: 8 | QED Weighted: 0.52 | Np Likeness Score: -1.55 |
References
| 1. Jansen M, Rabe H, Strehle A, Dieler S, Debus F, Dannhardt G, Akabas MH, Lüddens H.. (2008) Synthesis of GABAA receptor agonists and evaluation of their alpha-subunit selectivity and orientation in the GABA binding site., 51 (15): [PMID:18651727] [10.1021/jm701562x] |
Source
Source(1):