| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2311927
Max Phase: Preclinical
Molecular Formula: C19H22N6O4S
Molecular Weight: 430.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H](N)C(=O)NS(=O)(=O)N1CCc2ccc(-c3ncnc4[nH]ccc34)cc2C1
Standard InChI: InChI=1S/C19H22N6O4S/c1-11(26)16(20)19(27)24-30(28,29)25-7-5-12-2-3-13(8-14(12)9-25)17-15-4-6-21-18(15)23-10-22-17/h2-4,6,8,10-11,16,26H,5,7,9,20H2,1H3,(H,24,27)(H,21,22,23)/t11-,16+/m1/s1
Standard InChI Key: TWJQKFNJORCUQW-BZNIZROVSA-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: 430.49 | Molecular Weight (Monoisotopic): 430.1423 | AlogP: 0.05 | #Rotatable Bonds: 5 |
| Polar Surface Area: 154.30 | Molecular Species: ACID | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 2.73 | CX Basic pKa: 6.40 | CX LogP: -1.26 | CX LogD: -1.15 |
| Aromatic Rings: 3 | Heavy Atoms: 30 | QED Weighted: 0.45 | Np Likeness Score: -0.71 |
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):