| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA456781
Max Phase: Preclinical
Molecular Formula: C4H8ClN3O2
Molecular Weight: 129.12
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.NCCc1nnc(O)o1
Standard InChI: InChI=1S/C4H7N3O2.ClH/c5-2-1-3-6-7-4(8)9-3;/h1-2,5H2,(H,7,8);1H
Standard InChI Key: GREFLBWCPLTZLQ-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: 129.12 | Molecular Weight (Monoisotopic): 129.0538 | AlogP: -0.72 | #Rotatable Bonds: 2 |
| Polar Surface Area: 85.17 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.74 | CX Basic pKa: 9.33 | CX LogP: -1.92 | CX LogD: -1.93 |
| Aromatic Rings: 1 | Heavy Atoms: 9 | QED Weighted: 0.55 | Np Likeness Score: -0.70 |
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):