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ID: ALA381788
Max Phase: Preclinical
Molecular Formula: C8H15NO3
Molecular Weight: 173.21
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1NC(=O)C(C)(O)C1O
Standard InChI: InChI=1S/C8H15NO3/c1-4(2)5-6(10)8(3,12)7(11)9-5/h4-6,10,12H,1-3H3,(H,9,11)/t5-,6?,8?/m0/s1
Standard InChI Key: ZZHORNDWJQZZHD-BHZOKHGKSA-N
Associated Targets(Human)
Beta-mannosidase 62 Activities
Endo-beta-N-acetylglucosaminidase 63 Activities
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Associated Targets(non-human)
Alpha-L-fucosidase 1 358 Activities
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Alpha-galactosidase 39 Activities
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Alpha-galactosidase 10 Activities
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Beta-galactosidase 500 Activities
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Beta-galactosidase/ beta-glucuronidase 6 Activities
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Alpha-galactosidase 6 Activities
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Glucoamylase 78 Activities
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Glucoamylase 50 Activities
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Beta-glucosidase 120 Activities
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Alpha-mannosidase 188 Activities
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Beta-xylosidase 36 Activities
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Endo-b-N-acetylglucosaminidase 15 Activities
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Molecule Features
| 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 |
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: 173.21 | Molecular Weight (Monoisotopic): 173.1052 | AlogP: -0.75 | #Rotatable Bonds: 1 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.76 | CX Basic pKa: | CX LogP: -0.48 | CX LogD: -0.48 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.49 | Np Likeness Score: 1.58 |
References
| 1. Coutrot P, Claudel S, Didierjean C, Grison C.. (2006) Stereoselective synthesis and glycosidase inhibitory activity of 3,4-dihydroxy-pyrrolidin-2-one, 3,4-dihydroxy-piperidin-2-one and 1,2-dihydroxy-pyrrolizidin-3-one., 16 (2): [PMID:16271473] [10.1016/j.bmcl.2005.09.068] |
Source
Source(1):