| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4248377
Max Phase: Preclinical
Molecular Formula: C25H23F2NO
Molecular Weight: 391.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C/C=C/C=C/C(NCc1ccccc1)C(F)(F)C(=O)c1ccc2ccccc2c1
Standard InChI: InChI=1S/C25H23F2NO/c1-2-3-5-14-23(28-18-19-10-6-4-7-11-19)25(26,27)24(29)22-16-15-20-12-8-9-13-21(20)17-22/h2-17,23,28H,18H2,1H3/b3-2+,14-5+
Standard InChI Key: NGFQHLLTZQFHQA-MHCRVGIVSA-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: 391.46 | Molecular Weight (Monoisotopic): 391.1748 | AlogP: 5.95 | #Rotatable Bonds: 8 |
| Polar Surface Area: 29.10 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.25 | CX LogP: 6.46 | CX LogD: 6.46 |
| Aromatic Rings: 3 | Heavy Atoms: 29 | QED Weighted: 0.38 | Np Likeness Score: -0.14 |
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):