| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA1210904
Max Phase: Preclinical
Molecular Formula: C14H27ClN2O9
Molecular Weight: 366.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(=O)N[C@@H]1[C@H](O[C@H]2[C@H](O)[C@@H](O)CN[C@@H]2CO)O[C@H](CO)[C@@H](O)[C@@H]1O.Cl
Standard InChI: InChI=1S/C14H26N2O9.ClH/c1-5(19)16-9-12(23)11(22)8(4-18)24-14(9)25-13-6(3-17)15-2-7(20)10(13)21;/h6-15,17-18,20-23H,2-4H2,1H3,(H,16,19);1H/t6-,7+,8-,9+,10-,11-,12-,13-,14+;/m1./s1
Standard InChI Key: XMJAAWCCSYVPHR-XOXDSCPRSA-N
Associated Targets(Human)
Early activation antigen CD69 107 Activities
Associated Targets(non-human)
Killer cell lectin-like receptor subfamily B member 1A 24 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 366.37 | Molecular Weight (Monoisotopic): 366.1638 | AlogP: -5.00 | #Rotatable Bonds: 5 |
| Polar Surface Area: 180.97 | Molecular Species: NEUTRAL | HBA: 10 | HBD: 8 |
| #RO5 Violations: 1 | HBA (Lipinski): 11 | HBD (Lipinski): 8 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 12.18 | CX Basic pKa: 7.99 | CX LogP: -4.94 | CX LogD: -5.64 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.23 | Np Likeness Score: 1.81 |
References
| 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] |
Source
Source(1):