| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3647557
Max Phase: Preclinical
Molecular Formula: C23H21N5O3S
Molecular Weight: 447.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: [C-]#[N+]c1ccc(-c2cnnc3c2ncn3CC)cc1-c1ccc(S(=O)(=O)CC)cc1OC
Standard InChI: InChI=1S/C23H21N5O3S/c1-5-28-14-25-22-19(13-26-27-23(22)28)15-7-10-20(24-3)18(11-15)17-9-8-16(12-21(17)31-4)32(29,30)6-2/h7-14H,5-6H2,1-2,4H3
Standard InChI Key: DPKWUFMPSCCEGN-UHFFFAOYSA-N
Associated Targets(Human)
GABA receptor alpha-2 subunit 271 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: 447.52 | Molecular Weight (Monoisotopic): 447.1365 | AlogP: 4.53 | #Rotatable Bonds: 6 |
| Polar Surface Area: 91.33 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 2.32 | CX LogP: 0.22 | CX LogD: 0.22 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.40 | Np Likeness Score: -0.90 |
References
| 1. (2015) Chemical compounds, |
Source
Source(1):