ID: ALA2322935
Chembl Id: CHEMBL2322935
PubChem CID: 71718024
Max Phase: Preclinical
Molecular Formula: C21H24F2O2
Molecular Weight: 346.42
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(C12CC3CC(CC(C3)C1)C2)C(F)(F)C(O)/C=C/c1ccccc1
Standard InChI: InChI=1S/C21H24F2O2/c22-21(23,18(24)7-6-14-4-2-1-3-5-14)19(25)20-11-15-8-16(12-20)10-17(9-15)13-20/h1-7,15-18,24H,8-13H2/b7-6+
Standard InChI Key: DPHCCWAANKZCTG-VOTSOKGWSA-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: 346.42 | Molecular Weight (Monoisotopic): 346.1744 | AlogP: 4.48 | #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: 12.03 | CX Basic pKa: ┄ | CX LogP: 5.29 | CX LogD: 5.29 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.85 | Np Likeness Score: 0.13 |
| 1. Han C, Salyer AE, Kim EH, Jiang X, Jarrard RE, Powers MS, Kirchhoff AM, Salvador TK, Chester JA, Hockerman GH, Colby DA.. (2013) Evaluation of difluoromethyl ketones as agonists of the γ-aminobutyric acid type B (GABAB) receptor., 56 (6): [PMID:23428109] [10.1021/jm301805e] |
| 2. 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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