| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4104370
Max Phase: Preclinical
Molecular Formula: C18H34N2O5
Molecular Weight: 358.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)[C@@H]1CC[C@@H](C)C[C@H]1OCC(=O)NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C18H34N2O5/c1-10(2)12-5-4-11(3)6-15(12)25-9-16(22)19-7-13-17(23)18(24)14(8-21)20-13/h10-15,17-18,20-21,23-24H,4-9H2,1-3H3,(H,19,22)/t11-,12+,13+,14-,15-,17-,18+/m1/s1
Standard InChI Key: QRLQYZCQNHOIKT-PMCTTXHBSA-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: 358.48 | Molecular Weight (Monoisotopic): 358.2468 | AlogP: -0.37 | #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: -0.17 | CX LogD: -1.45 |
| Aromatic Rings: 0 | Heavy Atoms: 25 | QED Weighted: 0.42 | Np Likeness Score: 0.94 |
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):