ID: ALA3969388
Chembl Id: CHEMBL3969388
PubChem CID: 102029943
Max Phase: Preclinical
Molecular Formula: C6H14N2O3
Molecular Weight: 162.19
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: NC[C@@H]1N[C@@H](CO)[C@H](O)[C@H]1O
Standard InChI: InChI=1S/C6H14N2O3/c7-1-3-5(10)6(11)4(2-9)8-3/h3-6,8-11H,1-2,7H2/t3-,4-,5-,6-/m0/s1
Standard InChI Key: NJOZFAFEQVQFJI-BXKVDMCESA-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: 162.19 | Molecular Weight (Monoisotopic): 162.1004 | AlogP: -3.00 | #Rotatable Bonds: 2 |
| Polar Surface Area: 98.74 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 13.20 | CX Basic pKa: 9.19 | CX LogP: -2.99 | CX LogD: -4.83 |
| Aromatic Rings: ┄ | Heavy Atoms: 11 | QED Weighted: 0.30 | Np Likeness Score: 1.98 |
| 1. Cheng WC, Wang JH, Li HY, Lu SJ, Hu JM, Yun WY, Chiu CH, Yang WB, Chien YH, Hwu WL.. (2016) Bioevaluation of sixteen ADMDP stereoisomers toward alpha-galactosidase A: Development of a new pharmacological chaperone for the treatment of Fabry disease and potential enhancement of enzyme replacement therapy efficiency., 123 [PMID:27474919] [10.1016/j.ejmech.2016.07.025] |
| 2. Li HY, Lee NC, Chiu YT, Chang YW, Lin CC, Chou CL, Chien YH, Hwu WL, Cheng WC.. (2023) Harnessing polyhydroxylated pyrrolidines as a stabilizer of acid alpha-glucosidase (GAA) to enhance the efficacy of enzyme replacement therapy in Pompe disease., 78 [PMID:36542959] [10.1016/j.bmc.2022.117129] |
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