| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2316965
Max Phase: Preclinical
Molecular Formula: C19H21N3O5S
Molecular Weight: 403.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H](N)C(=O)N(C)S(=O)(=O)c1cccc(-c2ccc3c(c2)CNC3=O)c1
Standard InChI: InChI=1S/C19H21N3O5S/c1-11(23)17(20)19(25)22(2)28(26,27)15-5-3-4-12(9-15)13-6-7-16-14(8-13)10-21-18(16)24/h3-9,11,17,23H,10,20H2,1-2H3,(H,21,24)/t11-,17+/m1/s1
Standard InChI Key: YRJXJNIQTBBLIO-DIFFPNOSSA-N
Associated Targets(Human)
Threonyl-tRNA synthetase 88 Activities
Associated Targets(non-human)
Threonine--tRNA ligase 24 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
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: 403.46 | Molecular Weight (Monoisotopic): 403.1202 | AlogP: 0.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 129.80 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.15 | CX Basic pKa: 6.18 | CX LogP: 0.28 | CX LogD: 0.25 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.66 | Np Likeness Score: -0.48 |
References
| 1. Teng M, Hilgers MT, Cunningham ML, Borchardt A, Locke JB, Abraham S, Haley G, Kwan BP, Hall C, Hough GW, Shaw KJ, Finn J.. (2013) Identification of bacteria-selective threonyl-tRNA synthetase substrate inhibitors by structure-based design., 56 (4): [PMID:23362938] [10.1021/jm301756m] |
Source
Source(1):