| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4102645
Max Phase: Preclinical
Molecular Formula: C12H24N2O7
Molecular Weight: 308.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COCOCCOCC(=O)NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C12H24N2O7/c1-19-7-21-3-2-20-6-10(16)13-4-8-11(17)12(18)9(5-15)14-8/h8-9,11-12,14-15,17-18H,2-7H2,1H3,(H,13,16)/t8-,9+,11+,12-/m0/s1
Standard InChI Key: KSSLJLGDPKLROQ-SPFNVWMYSA-N
Associated Targets(Human)
Alpha-galactosidase A 5444 Activities
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 |
|---|
Properties
| Molecular Weight: 308.33 | Molecular Weight (Monoisotopic): 308.1584 | AlogP: -3.21 | #Rotatable Bonds: 10 |
| Polar Surface Area: 129.51 | Molecular Species: BASE | HBA: 8 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.20 | CX Basic pKa: 8.67 | CX LogP: -3.33 | CX LogD: -4.62 |
| Aromatic Rings: 0 | Heavy Atoms: 21 | QED Weighted: 0.21 | Np Likeness Score: 0.52 |
References
| 1. Cheng WC, Wang JH, Yun WY, Li HY, Hu JM.. (2017) Rapid preparation of (3R,4S,5R) polyhydroxylated pyrrolidine-based libraries to discover a pharmacological chaperone for treatment of Fabry disease., 126 [PMID:27744182] [10.1016/j.ejmech.2016.10.004] |
Source
Source(1):