| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4247210
Max Phase: Preclinical
Molecular Formula: C25H27F2NO3S
Molecular Weight: 459.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(NS(=O)(=O)c1ccccc1)c1ccccc1
Standard InChI: InChI=1S/C25H27F2NO3S/c26-25(27,23(29)24-14-17-11-18(15-24)13-19(12-17)16-24)22(20-7-3-1-4-8-20)28-32(30,31)21-9-5-2-6-10-21/h1-10,17-19,22,28H,11-16H2
Standard InChI Key: ALQOZYARLZZBFA-UHFFFAOYSA-N
Associated Targets(Human)
Gamma-aminobutyric acid receptor subunit beta-1/beta-2 14 Activities
Associated Targets(non-human)
GABA-A receptor; alpha-1/beta-2/gamma-2 554 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: 459.56 | Molecular Weight (Monoisotopic): 459.1680 | AlogP: 5.13 | #Rotatable Bonds: 7 |
| Polar Surface Area: 63.24 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 6.70 | CX Basic pKa: | CX LogP: 6.00 | CX LogD: 5.42 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.62 | Np Likeness Score: -0.80 |
References
| 1. Sowaileh MF, Salyer AE, Roy KK, John JP, Woods JR, Doerksen RJ, Hockerman GH, Colby DA.. (2018) Agonists of the γ-aminobutyric acid type B (GABAB) receptor derived from β-hydroxy and β-amino difluoromethyl ketones., 28 (16): [PMID:29657102] [10.1016/j.bmcl.2018.04.003] |
Source
Source(1):