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ID: ALA2115197
Max Phase: Preclinical
Molecular Formula: C6H13NO2
Molecular Weight: 131.18
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC[C@H]1NC[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C6H13NO2/c1-2-4-6(9)5(8)3-7-4/h4-9H,2-3H2,1H3/t4-,5+,6-/m1/s1
Standard InChI Key: DPKVFORGPDPGQG-NGJCXOISSA-N
Associated Targets(Human)
Neutral alpha-glucosidase AB 90 Activities
Alpha-L-fucosidase I 304 Activities
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Beta-galactosidase 339 Activities
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Associated Targets(non-human)
Acidic alpha-glucosidase 551 Activities
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Neutral alpha-glucosidase C 14 Activities
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Alpha-glucosidase 25 Activities
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Beta-galactosidase 42 Activities
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Beta-galactosidase 500 Activities
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Trehalase 42 Activities
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Beta-glucosidase A 127 Activities
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Beta-galactosidase 85 Activities
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Beta-galactosidase 64 Activities
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Alpha-glucosidase 75 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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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: 131.18 | Molecular Weight (Monoisotopic): 131.0946 | AlogP: -0.91 | #Rotatable Bonds: 1 |
| Polar Surface Area: 52.49 | Molecular Species: BASE | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.38 | CX Basic pKa: 10.09 | CX LogP: -0.69 | CX LogD: -3.28 |
| Aromatic Rings: 0 | Heavy Atoms: 9 | QED Weighted: 0.43 | Np Likeness Score: 2.23 |
References
| 1. Popowycz F, Gerber-Lemaire S, Demange R, Rodriguez-García E, Asenjo AT, Robina I, Vogel P.. (2001) Derivatives of (2R,3R,4S)-2-aminomethylpyrrolidine-3,4-diol are selective alpha-mannosidase inhibitors., 11 (18): [PMID:11549453] [10.1016/s0960-894x(01)00477-2] |
| 2. Asano N, Oseki K, Kizu H, Matsui K.. (1994) Nitrogen-in-the-ring pyranoses and furanoses: structural basis of inhibition of mammalian glycosidases., 37 (22): [PMID:7966130] [10.1021/jm00048a006] |
Source
Source(1):