ID: ALA273029
Chembl Id: CHEMBL273029
PubChem CID: 44456787
Max Phase: Preclinical
Molecular Formula: C8H17NO4
Molecular Weight: 191.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1CCO
Standard InChI: InChI=1S/C8H17NO4/c1-5-7(12)8(13)6(11)4-9(5)2-3-10/h5-8,10-13H,2-4H2,1H3/t5-,6+,7-,8-/m1/s1
Standard InChI Key: RHSXPHNUNZVEGD-ULAWRXDQSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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 |
|---|
| Molecular Weight: 191.23 | Molecular Weight (Monoisotopic): 191.1158 | AlogP: -2.23 | #Rotatable Bonds: 2 |
| Polar Surface Area: 84.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.93 | CX Basic pKa: 8.05 | CX LogP: -2.15 | CX LogD: -2.88 |
| Aromatic Rings: 0 | Heavy Atoms: 13 | QED Weighted: 0.40 | Np Likeness Score: 1.41 |
| 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] |
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