ID: ALA4244933
Chembl Id: CHEMBL4244933
PubChem CID: 145984045
Max Phase: Preclinical
Molecular Formula: C19H22F2O2
Molecular Weight: 320.38
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(O)c1ccccc1
Standard InChI: InChI=1S/C19H22F2O2/c20-19(21,16(22)15-4-2-1-3-5-15)17(23)18-9-12-6-13(10-18)8-14(7-12)11-18/h1-5,12-14,16,22H,6-11H2
Standard InChI Key: RRMSGFQOMZBFTH-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: 320.38 | Molecular Weight (Monoisotopic): 320.1588 | AlogP: 4.14 | #Rotatable Bonds: 4 |
| 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: 11.77 | CX Basic pKa: ┄ | CX LogP: 4.68 | CX LogD: 4.68 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.91 | Np Likeness Score: -0.20 |
| 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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