| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA204189
Max Phase: Preclinical
Molecular Formula: C22H24N2OS
Molecular Weight: 364.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1nsc(C2CCNCC2)c1CC(c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C22H24N2OS/c25-22-20(21(26-24-22)18-11-13-23-14-12-18)15-19(16-7-3-1-4-8-16)17-9-5-2-6-10-17/h1-10,18-19,23H,11-15H2,(H,24,25)
Standard InChI Key: KVMKDFFHDINSSZ-UHFFFAOYSA-N
Associated Targets(Human)
GABA-A receptor; alpha-1/beta-3/gamma-2 1565 Activities
Associated Targets(non-human)
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 |
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 364.51 | Molecular Weight (Monoisotopic): 364.1609 | AlogP: 4.69 | #Rotatable Bonds: 5 |
| Polar Surface Area: 45.15 | Molecular Species: ZWITTERION | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.01 | CX Basic pKa: 9.92 | CX LogP: 4.79 | CX LogD: 4.79 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.69 | Np Likeness Score: -0.30 |
References
| 1. Krehan D, Storustovu SI, Liljefors T, Ebert B, Nielsen B, Krogsgaard-Larsen P, Frølund B.. (2006) Potent 4-arylalkyl-substituted 3-isothiazolol GABA(A) competitive/noncompetitive antagonists: synthesis and pharmacology., 49 (4): [PMID:16480274] [10.1021/jm050987l] |
Source
Source(1):