ID: ALA272210
Chembl Id: CHEMBL272210
PubChem CID: 44456813
Max Phase: Preclinical
Molecular Formula: C12H23NO3
Molecular Weight: 229.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: C[C@@H]1[C@@H](O)[C@H](O)[C@@H](O)CN1C1CCCCC1
Standard InChI: InChI=1S/C12H23NO3/c1-8-11(15)12(16)10(14)7-13(8)9-5-3-2-4-6-9/h8-12,14-16H,2-7H2,1H3/t8-,10+,11-,12-/m1/s1
Standard InChI Key: CSHXWFBYYABUBO-SASUGWTJSA-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: 229.32 | Molecular Weight (Monoisotopic): 229.1678 | AlogP: 0.11 | #Rotatable Bonds: 1 |
| Polar Surface Area: 63.93 | Molecular Species: BASE | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.93 | CX Basic pKa: 9.41 | CX LogP: 0.34 | CX LogD: -1.65 |
| Aromatic Rings: 0 | Heavy Atoms: 16 | QED Weighted: 0.60 | Np Likeness Score: 0.92 |
| 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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