ID: ALA324632
Chembl Id: CHEMBL324632
Cas Number: 73861-92-4
PubChem CID: 10351835
Max Phase: Preclinical
Molecular Formula: C6H13NO3
Molecular Weight: 147.17
Molecule Type: Small molecule
Associated Items:
Synonyms: 1,6-Dideoxynojirimycin | 1,6-dideoxynojirimycin|73861-92-4|(2R,3R,4R,5S)-2-METHYLPIPERIDINE-3,4,5-TRIOL|CHEMBL324632|3,4,5-Piperidinetriol, 2-methyl-, (2R,3R,4R,5S)-|SCHEMBL2435560|DTXSID40438464|BDBM50280032|AKOS006350511|(2R,3R,4R,5S)-2-Methyl-piperidine-3,4,5-triol
Canonical SMILES: C[C@H]1NC[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C6H13NO3/c1-3-5(9)6(10)4(8)2-7-3/h3-10H,2H2,1H3/t3-,4+,5-,6-/m1/s1
Standard InChI Key: VYOCYWDJTQRZLC-JGWLITMVSA-N
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| 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 |
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| Molecular Weight: 147.17 | Molecular Weight (Monoisotopic): 147.0895 | AlogP: -1.94 | #Rotatable Bonds: 0 |
| Polar Surface Area: 72.72 | Molecular Species: BASE | HBA: 4 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.93 | CX Basic pKa: 8.62 | CX LogP: -1.84 | CX LogD: -3.08 |
| Aromatic Rings: 0 | Heavy Atoms: 10 | QED Weighted: 0.32 | Np Likeness Score: 1.98 |
| 1. Berger A, Dax K, Gradnig G, Grassberger V, Stutz A, Ungerank M, Legler G, Bause E. (1992) Synthesis and biological activity of C-6 modified derivatives of the glucosidase inhibitor 1-deoxynojirimycin., 2 (1): [10.1016/S0960-894X(00)80648-4] |
| 2. Dumas DP, Kajimoto T, Liu KK, Wong C, Berkowitz DB, Danieshefsky SJ. (1992) Azasugar and glycal inhibitors of -L-fucosidase, 2 (1): [10.1016/S0960-894X(00)80649-6] |
| 3. Zhou J, Zhang Y, Zhou X, Zhou J, Zhang LH, Ye XS, Zhang XL.. (2008) An expeditious one-pot synthesis of 1,6-dideoxy-N-alkylated nojirimycin derivatives and their inhibitory effects on the secretion of IFN-gamma and IL-4., 16 (4): [PMID:18060793] [10.1016/j.bmc.2007.11.036] |
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