| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4246158
Max Phase: Preclinical
Molecular Formula: C19H21ClF2O2
Molecular Weight: 354.82
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(O)c1ccc(Cl)cc1
Standard InChI: InChI=1S/C19H21ClF2O2/c20-15-3-1-14(2-4-15)16(23)19(21,22)17(24)18-8-11-5-12(9-18)7-13(6-11)10-18/h1-4,11-13,16,23H,5-10H2
Standard InChI Key: SVFQABDCTYOIGR-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 82097 Activities
Gamma-aminobutyric acid receptor subunit beta-1/beta-2 14 Activities
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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: 354.82 | Molecular Weight (Monoisotopic): 354.1198 | AlogP: 4.79 | #Rotatable Bonds: 4 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.73 | CX Basic pKa: | CX LogP: 5.29 | CX LogD: 5.29 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.84 | Np Likeness Score: -0.41 |
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):