| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4103974
Max Phase: Preclinical
Molecular Formula: C14H20N2O4
Molecular Weight: 280.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(C(=O)NC[C@@H]2N[C@H](CO)[C@H](O)[C@@H]2O)cc1
Standard InChI: InChI=1S/C14H20N2O4/c1-8-2-4-9(5-3-8)14(20)15-6-10-12(18)13(19)11(7-17)16-10/h2-5,10-13,16-19H,6-7H2,1H3,(H,15,20)/t10-,11+,12+,13-/m0/s1
Standard InChI Key: YCIUFCZMOCUBMS-LOWDOPEQSA-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: 280.32 | Molecular Weight (Monoisotopic): 280.1423 | AlogP: -1.22 | #Rotatable Bonds: 4 |
| Polar Surface Area: 101.82 | Molecular Species: BASE | HBA: 5 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.20 | CX Basic pKa: 8.67 | CX LogP: -0.81 | CX LogD: -2.09 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.48 | Np Likeness Score: 0.40 |
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):