ID: ALA272047
Chembl Id: CHEMBL272047
PubChem CID: 44456815
Max Phase: Preclinical
Molecular Formula: C16H33NO3
Molecular Weight: 287.44
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCCCCCCCCN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1C
Standard InChI: InChI=1S/C16H33NO3/c1-3-4-5-6-7-8-9-10-11-17-12-14(18)16(20)15(19)13(17)2/h13-16,18-20H,3-12H2,1-2H3/t13-,14+,15-,16-/m1/s1
Standard InChI Key: YWLQOSOXTXXELM-QKPAOTATSA-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 |
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| Molecular Weight: 287.44 | Molecular Weight (Monoisotopic): 287.2460 | AlogP: 1.91 | #Rotatable Bonds: 9 |
| 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: 8.78 | CX LogP: 2.54 | CX LogD: 1.14 |
| Aromatic Rings: 0 | Heavy Atoms: 20 | QED Weighted: 0.57 | Np Likeness Score: 0.74 |
| 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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