ID: ALA4245403
Chembl Id: CHEMBL4245403
PubChem CID: 145982604
Max Phase: Preclinical
Molecular Formula: C18H25F2NO3
Molecular Weight: 341.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(C)CC(=O)C(F)(F)C(NC(=O)OC(C)(C)C)c1ccccc1
Standard InChI: InChI=1S/C18H25F2NO3/c1-12(2)11-14(22)18(19,20)15(13-9-7-6-8-10-13)21-16(23)24-17(3,4)5/h6-10,12,15H,11H2,1-5H3,(H,21,23)
Standard InChI Key: GGNYKJMGSYDKDV-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 341.40 | Molecular Weight (Monoisotopic): 341.1803 | AlogP: 4.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 55.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.27 | CX Basic pKa: ┄ | CX LogP: 4.90 | CX LogD: 4.90 |
| Aromatic Rings: 1 | Heavy Atoms: 24 | QED Weighted: 0.83 | Np Likeness Score: -0.58 |
| 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] |
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