ID: ALA1210905
Chembl Id: CHEMBL1210905
PubChem CID: 7177184
Max Phase: Preclinical
Molecular Formula: C8H15NO6
Molecular Weight: 221.21
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC(=O)N[C@H]1[C@@H](O)[C@@H](O)[C@@H](CO)O[C@H]1O
Standard InChI: InChI=1S/C8H15NO6/c1-3(11)9-5-7(13)6(12)4(2-10)15-8(5)14/h4-8,10,12-14H,2H2,1H3,(H,9,11)/t4-,5+,6+,7-,8-/m1/s1
Standard InChI Key: OVRNDRQMDRJTHS-DWOUCZDBSA-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: Yes | 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: 221.21 | Molecular Weight (Monoisotopic): 221.0899 | AlogP: -3.08 | #Rotatable Bonds: 2 |
| Polar Surface Area: 119.25 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.60 | CX Basic pKa: ┄ | CX LogP: -3.22 | CX LogD: -3.22 |
| Aromatic Rings: ┄ | Heavy Atoms: 15 | QED Weighted: 0.34 | Np Likeness Score: 2.02 |
| 1. Catelani G, D'Andrea F, Griselli A, Guazzelli L, Nemcová P, Bezouska K, Krenek K, Kren V.. (2010) Deoxynojirimycin and its hexosaminyl derivatives bind to natural killer cell receptors rNKR-P1A and hCD69., 20 (15): [PMID:20580553] [10.1016/j.bmcl.2010.05.109] |
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