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6-epi-casuarine
ID: ALA5272442
Chembl Id: CHEMBL5272442
Max Phase: Preclinical
Molecular Formula: C8H15NO5
Molecular Weight: 205.21
Associated Items:
Names and Identifiers
Canonical SMILES: OC[C@@H]1[C@@H](O)[C@H](O)[C@H]2[C@H](O)[C@H](O)CN21
Standard InChI: InChI=1S/C8H15NO5/c10-2-3-6(12)8(14)5-7(13)4(11)1-9(3)5/h3-8,10-14H,1-2H2/t3-,4-,5-,6-,7-,8-/m1/s1
Standard InChI Key: AXTGOJVKRHFYBT-ORBTUSEBSA-N
Alternative Forms
Associated Targets(non-human)
MAL12 Alpha-glucosidase (187 Activities)
Alpha-galactosidase (362 Activities)
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Alpha-mannosidase (234 Activities)
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FUCA1 Alpha-L-fucosidase 1 (358 Activities)
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Molecule Features
| Natural Product: Yes | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | Topical: No | First In Class: No | Black Box: No |
| Chirality: No | Availability: No | Prodrug: No |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Calculated Properties
| Molecular Weight: 205.21 | Molecular Weight (Monoisotopic): 205.0950 | AlogP: -3.51 | #Rotatable Bonds: 1 |
| Polar Surface Area: 104.39 | Molecular Species: BASE | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.14 | CX Basic pKa: 15.67 | CX LogP: -3.24 | CX LogD: -4.06 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.30 | Np Likeness Score: 1.97 |
References
| 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] |
Source
Source(1):