| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA456576
Max Phase: Preclinical
Molecular Formula: C7H12ClN3OS
Molecular Weight: 185.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cl.Sc1nnc(C2CCNCC2)o1
Standard InChI: InChI=1S/C7H11N3OS.ClH/c12-7-10-9-6(11-7)5-1-3-8-4-2-5;/h5,8H,1-4H2,(H,10,12);1H
Standard InChI Key: YAQXDVAWINSXFW-UHFFFAOYSA-N
Associated Targets(non-human)
GABA A receptor alpha-2/beta-2/gamma-2 65 Activities
GABA receptor alpha-3 subunit 33 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GABA A receptor alpha-5/beta-3/gamma-2 149 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GABA receptor alpha-6 subunit 76 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
GABA receptor alpha-1 subunit 2848 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 185.25 | Molecular Weight (Monoisotopic): 185.0623 | AlogP: 0.83 | #Rotatable Bonds: 1 |
| Polar Surface Area: 50.95 | Molecular Species: BASE | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.86 | CX Basic pKa: 9.87 | CX LogP: -0.54 | CX LogD: -0.62 |
| Aromatic Rings: 1 | Heavy Atoms: 12 | QED Weighted: 0.64 | Np Likeness Score: -1.05 |
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):