| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4072729
Max Phase: Preclinical
Molecular Formula: C18H28N2O7
Molecular Weight: 384.43
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(OC)c(OC)cc1CCC(=O)NC[C@H]1N[C@H](CO)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C18H28N2O7/c1-25-13-7-15(27-3)14(26-2)6-10(13)4-5-16(22)19-8-11-17(23)18(24)12(9-21)20-11/h6-7,11-12,17-18,20-21,23-24H,4-5,8-9H2,1-3H3,(H,19,22)/t11-,12-,17-,18+/m1/s1
Standard InChI Key: HZSVKZVOJZURNT-RHMWETHNSA-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: 384.43 | Molecular Weight (Monoisotopic): 384.1897 | AlogP: -1.18 | #Rotatable Bonds: 9 |
| 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: -1.37 | CX LogD: -2.66 |
| Aromatic Rings: 1 | Heavy Atoms: 27 | QED Weighted: 0.36 | Np Likeness Score: 0.59 |
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):