| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4518549
Max Phase: Preclinical
Molecular Formula: C19H24N4O10S
Molecular Weight: 500.49
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: Cn1c(=O)ccn([C@@H]2O[C@H](COS(=O)(=O)NC(=O)[C@@H](N)Cc3ccc(O)cc3)[C@@H](O)[C@H]2O)c1=O
Standard InChI: InChI=1S/C19H24N4O10S/c1-22-14(25)6-7-23(19(22)29)18-16(27)15(26)13(33-18)9-32-34(30,31)21-17(28)12(20)8-10-2-4-11(24)5-3-10/h2-7,12-13,15-16,18,24,26-27H,8-9,20H2,1H3,(H,21,28)/t12-,13+,15+,16+,18+/m0/s1
Standard InChI Key: JZICRHJSYJTEMP-IQNGCQKYSA-N
Associated Targets(non-human)
Tyrosine--tRNA ligase 37 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: 500.49 | Molecular Weight (Monoisotopic): 500.1213 | AlogP: -3.18 | #Rotatable Bonds: 8 |
| Polar Surface Area: 212.41 | Molecular Species: ACID | HBA: 13 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 14 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 3 |
| CX Acidic pKa: 2.74 | CX Basic pKa: 6.40 | CX LogP: -2.61 | CX LogD: -2.67 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.24 | Np Likeness Score: 0.62 |
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):