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ID: ALA273037
Max Phase: Preclinical
Molecular Formula: C10H20N2O4
Molecular Weight: 232.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)NCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1C
Standard InChI: InChI=1S/C10H20N2O4/c1-6-9(15)10(16)8(14)5-12(6)4-3-11-7(2)13/h6,8-10,14-16H,3-5H2,1-2H3,(H,11,13)/t6-,8+,9-,10-/m1/s1
Standard InChI Key: XSTCOQQAVYQKBC-XCWAXFADSA-N
Associated Targets(Human)
Beta-mannosidase 62 Activities
Associated Targets(non-human)
Splenocyte 1641 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: 232.28 | Molecular Weight (Monoisotopic): 232.1423 | AlogP: -2.09 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.03 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.93 | CX Basic pKa: 7.38 | CX LogP: -2.43 | CX LogD: -2.73 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.45 | Np Likeness Score: 0.33 |
References
| 1. 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] |
Source
Source(1):