| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4093453
Max Phase: Preclinical
Molecular Formula: C16H24N2O5
Molecular Weight: 324.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc(CCC(=O)NC[C@H]2N[C@H](CO)[C@H](O)[C@@H]2O)c1
Standard InChI: InChI=1S/C16H24N2O5/c1-23-11-4-2-3-10(7-11)5-6-14(20)17-8-12-15(21)16(22)13(9-19)18-12/h2-4,7,12-13,15-16,18-19,21-22H,5-6,8-9H2,1H3,(H,17,20)/t12-,13-,15-,16+/m1/s1
Standard InChI Key: LSOLKJRKNUDSGQ-XOUADPBQSA-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: 324.38 | Molecular Weight (Monoisotopic): 324.1685 | AlogP: -1.20 | #Rotatable Bonds: 7 |
| Polar Surface Area: 111.05 | Molecular Species: BASE | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.20 | CX Basic pKa: 8.67 | CX LogP: -1.05 | CX LogD: -2.34 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.43 | Np Likeness Score: 0.42 |
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):