| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4249205
Max Phase: Preclinical
Molecular Formula: C22H23F2NO4
Molecular Weight: 403.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1c2ccccc2C(=O)N1CC(O)C(F)(F)C(=O)C12CC3CC(CC(C3)C1)C2
Standard InChI: InChI=1S/C22H23F2NO4/c23-22(24,20(29)21-8-12-5-13(9-21)7-14(6-12)10-21)17(26)11-25-18(27)15-3-1-2-4-16(15)19(25)28/h1-4,12-14,17,26H,5-11H2
Standard InChI Key: FWTLOBMVRJQGSN-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: 403.43 | Molecular Weight (Monoisotopic): 403.1595 | AlogP: 3.06 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.68 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.03 | CX Basic pKa: | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 1 | Heavy Atoms: 29 | QED Weighted: 0.77 | Np Likeness Score: -0.35 |
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):