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ID: ALA4860203
Max Phase: Preclinical
Molecular Formula: C8H18ClNO4
Molecular Weight: 191.23
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
Standard InChI: InChI=1S/C8H17NO4.ClH/c1-2-8(4-10)7(13)6(12)5(11)3-9-8;/h5-7,9-13H,2-4H2,1H3;1H/t5-,6+,7-,8+;/m0./s1
Standard InChI Key: ORGSYOYPBHRLOD-PXXJPSRFSA-N
Associated Targets(non-human)
Sucrase-isomaltase 908 Activities
Alpha-galactosidase 362 Activities
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Alpha-mannosidase 234 Activities
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Alpha-L-fucosidase 1 358 Activities
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Beta-glucuronidase 93 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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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Properties
| Molecular Weight: 191.23 | Molecular Weight (Monoisotopic): 191.1158 | AlogP: -2.19 | #Rotatable Bonds: 2 |
| Polar Surface Area: 92.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.84 | CX Basic pKa: 8.32 | CX LogP: -2.08 | CX LogD: -3.05 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.34 | Np Likeness Score: 1.69 |
References
| 1. Lu TT, Shimadate Y, Cheng B, Kanekiyo U, Kato A, Wang JZ, Li YX, Jia YM, Fleet GWJ, Yu CY.. (2021) Synthesis and glycosidase inhibition of 5-C-alkyl-DNJ and 5-C-alkyl-l-ido-DNJ derivatives., 224 [PMID:34340042] [10.1016/j.ejmech.2021.113716] |
Source
Source(1):