| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4475568
Max Phase: Preclinical
Molecular Formula: C16H26N4O9S
Molecular Weight: 450.47
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CC[C@H](C)[C@H](N)C(=O)NS(=O)(=O)OC[C@H]1O[C@@H](n2ccc(=O)n(C)c2=O)[C@H](O)[C@@H]1O
Standard InChI: InChI=1S/C16H26N4O9S/c1-4-8(2)11(17)14(24)18-30(26,27)28-7-9-12(22)13(23)15(29-9)20-6-5-10(21)19(3)16(20)25/h5-6,8-9,11-13,15,22-23H,4,7,17H2,1-3H3,(H,18,24)/t8-,9+,11-,12+,13+,15+/m0/s1
Standard InChI Key: XFRAUSNVQULKEH-ROTUKVCOSA-N
Associated Targets(non-human)
Isoleucyl-tRNA synthetase 91 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 450.47 | Molecular Weight (Monoisotopic): 450.1420 | AlogP: -3.08 | #Rotatable Bonds: 8 |
| Polar Surface Area: 192.18 | Molecular Species: ACID | HBA: 12 | HBD: 4 |
| #RO5 Violations: 1 | HBA (Lipinski): 13 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 2.74 | CX Basic pKa: 6.88 | CX LogP: -2.63 | CX LogD: -2.67 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.32 | Np Likeness Score: 0.56 |
References
| 1. Nautiyal M, De Graef S, Pang L, Gadakh B, Strelkov SV, Weeks SD, Van Aerschot A.. (2019) Comparative analysis of pyrimidine substituted aminoacyl-sulfamoyl nucleosides as potential inhibitors targeting class I aminoacyl-tRNA synthetases., 173 [PMID:30995568] [10.1016/j.ejmech.2019.04.003] |
Source
Source(1):