ID: ALA5278897
Chembl Id: CHEMBL5278897
Max Phase: Preclinical
Molecular Formula: C8H13F2NO4
Molecular Weight: 225.19
Associated Items:
Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@@H](O)C(F)(F)CN21
Standard InChI: InChI=1S/C8H13F2NO4/c9-8(10)2-11-3(1-12)5(13)6(14)4(11)7(8)15/h3-7,12-15H,1-2H2/t3-,4+,5-,6-,7-/m1/s1
Standard InChI Key: SITWLQWCPGXKDE-IECVIRLLSA-N
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| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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: 225.19 | Molecular Weight (Monoisotopic): 225.0813 | AlogP: -2.24 | #Rotatable Bonds: 1 |
| Polar Surface Area: 84.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.95 | CX Basic pKa: 5.05 | CX LogP: -1.91 | CX LogD: -1.92 |
| Aromatic Rings: 0 | Heavy Atoms: 15 | QED Weighted: 0.41 | Np Likeness Score: 1.43 |
| 1. Li YX, Wang JZ, Shimadate Y, Kise M, Kato A, Jia YM, Fleet GWJ, Yu CY.. (2022) C-6 fluorinated casuarines as highly potent and selective amyloglucosidase inhibitors: Synthesis and structure-activity relationship study., 244 [PMID:36332547] [10.1016/j.ejmech.2022.114852] |
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