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ID: ALA320116
Max Phase: Preclinical
Molecular Formula: C7H15NO5
Molecular Weight: 193.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: OCC1NC(CO)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C7H15NO5/c9-1-3-5(11)7(13)6(12)4(2-10)8-3/h3-13H,1-2H2/t3?,4?,5-,6+,7+
Standard InChI Key: CLVUFWXGNIFGNC-YGDHRDKVSA-N
Associated Targets(Human)
Neutral alpha-glucosidase C 4 Activities
Alpha-L-fucosidase I 304 Activities
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Associated Targets(non-human)
Neutral alpha-glucosidase C 14 Activities
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Alpha-galactosidase A 4 Activities
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Beta-galactosidase 500 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: 193.20 | Molecular Weight (Monoisotopic): 193.0950 | AlogP: -3.61 | #Rotatable Bonds: 2 |
| Polar Surface Area: 113.18 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.84 | CX Basic pKa: 7.60 | CX LogP: -3.52 | CX LogD: -3.93 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.27 | Np Likeness Score: 1.84 |
References
| 1. Martin OR, Compain P, Kizu H, Asano N.. (1999) Revised structure of a homonojirimycin isomer from Aglaonema treubii: first example of a naturally occurring alpha-homoallonojirimycin., 9 (21): [PMID:10560746] [10.1016/s0960-894x(99)00551-x] |
Source
Source(1):