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ID: ALA179130
Max Phase: Preclinical
Molecular Formula: C6H13NO4
Molecular Weight: 163.17
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OC[C@@H]1NC[C@@H](O)[C@@H](O)[C@H]1O
Standard InChI: InChI=1S/C6H13NO4/c8-2-3-5(10)6(11)4(9)1-7-3/h3-11H,1-2H2/t3-,4+,5-,6+/m0/s1
Standard InChI Key: LXBIFEVIBLOUGU-BGPJRJDNSA-N
Associated Targets(Human)
Maltase-glucoamylase 654 Activities
Beta-glucosidase cytosolic 63 Activities
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Lysosomal alpha-mannosidase 172 Activities
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Beta-mannosidase 62 Activities
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Alpha-galactosidase A 5444 Activities
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Beta-galactosidase 339 Activities
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Alpha-L-fucosidase I 304 Activities
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Epididymis-specific alpha-mannosidase 14 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Cytochrome P450 2C19 29246 Activities
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Associated Targets(non-human)
Alpha-glucosidase 75 Activities
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Beta-galactosidase 42 Activities
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Alpha-L-fucosidase 1 358 Activities
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Sucrase-isomaltase 908 Activities
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Alpha-mannosidase 188 Activities
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Beta-mannosidase 52 Activities
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Alpha-galactosidase C 14 Activities
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Beta-galactosidase 500 Activities
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Os06g0676700 protein 12 Activities
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Molecule Features
| Natural Product: Yes | 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: 163.17 | Molecular Weight (Monoisotopic): 163.0845 | AlogP: -2.97 | #Rotatable Bonds: 1 |
| 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: 12.91 | CX Basic pKa: 8.06 | CX LogP: -2.89 | CX LogD: -3.63 |
| Aromatic Rings: 0 | Heavy Atoms: 11 | QED Weighted: 0.28 | Np Likeness Score: 2.44 |
References
| 1. Kato A, Kato N, Kano E, Adachi I, Ikeda K, Yu L, Okamoto T, Banba Y, Ouchi H, Takahata H, Asano N.. (2005) Biological properties of D- and L-1-deoxyazasugars., 48 (6): [PMID:15771446] [10.1021/jm0495881] |
| 2. PubChem BioAssay data set, |
Source
Source(2):