| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4858697
Max Phase: Preclinical
Molecular Formula: C12H26ClNO4
Molecular Weight: 247.33
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCC[C@]1(CO)NC[C@H](O)[C@@H](O)[C@@H]1O.Cl
Standard InChI: InChI=1S/C12H25NO4.ClH/c1-2-3-4-5-6-12(8-14)11(17)10(16)9(15)7-13-12;/h9-11,13-17H,2-8H2,1H3;1H/t9-,10+,11-,12+;/m0./s1
Standard InChI Key: WVMDBISTNBNDSL-GAHAIKQWSA-N
Associated Targets(non-human)
Sucrase-isomaltase 908 Activities
Alpha-galactosidase 362 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Alpha-mannosidase 234 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Alpha-L-fucosidase 1 358 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Beta-glucuronidase 93 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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 |
|---|
Properties
| Molecular Weight: 247.33 | Molecular Weight (Monoisotopic): 247.1784 | AlogP: -0.63 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.95 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 12.84 | CX Basic pKa: 8.36 | CX LogP: -0.30 | CX LogD: -1.31 |
| Aromatic Rings: 0 | Heavy Atoms: 17 | QED Weighted: 0.40 | Np Likeness Score: 1.55 |
References
| 1. Lu TT, Shimadate Y, Cheng B, Kanekiyo U, Kato A, Wang JZ, Li YX, Jia YM, Fleet GWJ, Yu CY.. (2021) Synthesis and glycosidase inhibition of 5-C-alkyl-DNJ and 5-C-alkyl-l-ido-DNJ derivatives., 224 [PMID:34340042] [10.1016/j.ejmech.2021.113716] |
Source
Source(1):