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ID: ALA200592
Max Phase: Preclinical
Molecular Formula: C8H13NO3
Molecular Weight: 171.20
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(O)C(=O)N2CCCC2C1O
Standard InChI: InChI=1S/C8H13NO3/c1-8(12)6(10)5-3-2-4-9(5)7(8)11/h5-6,10,12H,2-4H2,1H3
Standard InChI Key: MUYUOIAWLFKIEO-UHFFFAOYSA-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: 171.20 | Molecular Weight (Monoisotopic): 171.0895 | AlogP: -0.90 | #Rotatable Bonds: 0 |
| Polar Surface Area: 60.77 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.03 | CX Basic pKa: | CX LogP: -1.09 | CX LogD: -1.09 |
| Aromatic Rings: 0 | Heavy Atoms: 12 | QED Weighted: 0.50 | Np Likeness Score: 1.27 |
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):