ID: ALA4250786
Chembl Id: CHEMBL4250786
PubChem CID: 145985826
Max Phase: Preclinical
Molecular Formula: C21H26F2O2
Molecular Weight: 348.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCc1ccc(C(O)C(F)(F)C(=O)C23CC4CC(CC(C4)C2)C3)cc1
Standard InChI: InChI=1S/C21H26F2O2/c1-2-13-3-5-17(6-4-13)18(24)21(22,23)19(25)20-10-14-7-15(11-20)9-16(8-14)12-20/h3-6,14-16,18,24H,2,7-12H2,1H3
Standard InChI Key: UJMXYQQZHKHKJK-UHFFFAOYSA-N
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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 |
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| Molecular Weight: 348.43 | Molecular Weight (Monoisotopic): 348.1901 | AlogP: 4.70 | #Rotatable Bonds: 5 |
| Polar Surface Area: 37.30 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.80 | CX Basic pKa: ┄ | CX LogP: 5.64 | CX LogD: 5.64 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.84 | Np Likeness Score: -0.30 |
| 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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