| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA443397
Max Phase: Preclinical
Molecular Formula: C7H12ClN3O2
Molecular Weight: 169.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Oc1nnc(C2CCCNC2)o1
Standard InChI: InChI=1S/C7H11N3O2.ClH/c11-7-10-9-6(12-7)5-2-1-3-8-4-5;/h5,8H,1-4H2,(H,10,11);1H
Standard InChI Key: CPKCMSAECIGZOL-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: 169.18 | Molecular Weight (Monoisotopic): 169.0851 | AlogP: 0.24 | #Rotatable Bonds: 1 |
| Polar Surface Area: 71.18 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.69 | CX Basic pKa: 9.42 | CX LogP: -1.18 | CX LogD: -1.18 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.63 | Np Likeness Score: -0.54 |
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):