| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4101240
Max Phase: Preclinical
Molecular Formula: C13H16N4O8
Molecular Weight: 356.29
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(NC[C@@H]1N[C@H](CO)[C@H](O)[C@@H]1O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C13H16N4O8/c18-5-10-12(20)11(19)9(15-10)4-14-13(21)6-1-7(16(22)23)3-8(2-6)17(24)25/h1-3,9-12,15,18-20H,4-5H2,(H,14,21)/t9-,10+,11+,12-/m0/s1
Standard InChI Key: MLTRZBZSUMDYKY-QCNOEVLYSA-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: 356.29 | Molecular Weight (Monoisotopic): 356.0968 | AlogP: -1.71 | #Rotatable Bonds: 6 |
| Polar Surface Area: 188.10 | Molecular Species: BASE | HBA: 9 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.28 | CX Basic pKa: 8.67 | CX LogP: -1.44 | CX LogD: -2.73 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.29 | Np Likeness Score: -0.01 |
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):