ID: ALA5282409
Chembl Id: CHEMBL5282409
Max Phase: Preclinical
Molecular Formula: C8H15NO4
Molecular Weight: 189.21
Associated Items:
Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2C[C@H](O)CN12
Standard InChI: InChI=1S/C8H15NO4/c10-3-6-8(13)7(12)5-1-4(11)2-9(5)6/h4-8,10-13H,1-3H2/t4-,5+,6+,7+,8+/m0/s1
Standard InChI Key: CFGFJVAAZQVWOK-SLBCVNJHSA-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: 189.21 | Molecular Weight (Monoisotopic): 189.1001 | AlogP: -2.48 | #Rotatable Bonds: 1 |
| Polar Surface Area: 84.16 | Molecular Species: BASE | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.20 | CX Basic pKa: 8.72 | CX LogP: -2.55 | CX LogD: -3.89 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.37 | Np Likeness Score: 1.80 |
| 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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