ID: ALA403520
Chembl Id: CHEMBL403520
PubChem CID: 44456788
Max Phase: Preclinical
Molecular Formula: C9H19NO4
Molecular Weight: 205.25
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1C
Standard InChI: InChI=1S/C9H19NO4/c1-6-8(12)9(13)7(11)5-10(6)3-4-14-2/h6-9,11-13H,3-5H2,1-2H3/t6-,7+,8-,9-/m1/s1
Standard InChI Key: OXORFQAJXZWKQU-BZNPZCIMSA-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: 205.25 | Molecular Weight (Monoisotopic): 205.1314 | AlogP: -1.58 | #Rotatable Bonds: 3 |
| Polar Surface Area: 73.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.93 | CX Basic pKa: 8.09 | CX LogP: -1.50 | CX LogD: -2.27 |
| Aromatic Rings: 0 | Heavy Atoms: 14 | QED Weighted: 0.52 | Np Likeness Score: 0.66 |
| 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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