ID: ALA1213470
Chembl Id: CHEMBL1213470
PubChem CID: 445248
Max Phase: Preclinical
Molecular Formula: C6H12N2O5
Molecular Weight: 192.17
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: OC[C@H]1N/C(=N/O)[C@H](O)[C@@H](O)[C@@H]1O
Standard InChI: InChI=1S/C6H12N2O5/c9-1-2-3(10)4(11)5(12)6(7-2)8-13/h2-5,9-13H,1H2,(H,7,8)/t2-,3-,4+,5-/m1/s1
Standard InChI Key: VBXHGXTYZGYTQG-SQOUGZDYSA-N
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 192.17 | Molecular Weight (Monoisotopic): 192.0746 | AlogP: -3.18 | #Rotatable Bonds: 1 |
| Polar Surface Area: 125.54 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 6 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.57 | CX Basic pKa: 2.20 | CX LogP: -3.35 | CX LogD: -3.36 |
| Aromatic Rings: ┄ | Heavy Atoms: 13 | QED Weighted: 0.19 | Np Likeness Score: 1.49 |
| 1. Tailford LE, Offen WA, Smith NL, Dumon C, Morland C, Gratien J, Heck MP, Stick RV, Blériot Y, Vasella A, Gilbert HJ, Davies GJ.. (2008) Structural and biochemical evidence for a boat-like transition state in beta-mannosidases., 4 (5): [PMID:18408714] [10.1038/nchembio.81] |
| 2. Al-Asri J, Fazekas E, Lehoczki G, Perdih A, Görick C, Melzig MF, Gyémánt G, Wolber G, Mortier J.. (2015) From carbohydrates to drug-like fragments: Rational development of novel α-amylase inhibitors., 23 (20): [PMID:26395057] [10.1016/j.bmc.2015.09.007] |
| 3. Wang J, Wang X, Zhao Y, Ma X, Wan Y, Chen Z, Chen H, Gan H, Li J, Li L, Wang PG, Zhao W. (2016) Synthesis and biological evaluation ofd-gluconhydroximo-1,5-lactam and its oxime-substituted derivatives as pharmacological chaperones for the treatment of Gaucher disease, 7 (2): [10.1039/C5MD00501A] |
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