| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2316968
Max Phase: Preclinical
Molecular Formula: C16H18N4O5S
Molecular Weight: 378.41
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H](O)C(=O)NS(=O)(=O)/C=C/c1cccc(-c2cc(N)ncn2)c1
Standard InChI: InChI=1S/C16H18N4O5S/c1-10(21)15(22)16(23)20-26(24,25)6-5-11-3-2-4-12(7-11)13-8-14(17)19-9-18-13/h2-10,15,21-22H,1H3,(H,20,23)(H2,17,18,19)/b6-5+/t10-,15+/m1/s1
Standard InChI Key: NEMXHHQGWFPXMC-ISPAPPPSSA-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: 378.41 | Molecular Weight (Monoisotopic): 378.0998 | AlogP: -0.12 | #Rotatable Bonds: 6 |
| Polar Surface Area: 155.50 | Molecular Species: ACID | HBA: 8 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.94 | CX Basic pKa: 5.95 | CX LogP: -2.15 | CX LogD: -1.17 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.54 | Np Likeness Score: -0.37 |
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):