| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2316964
Max Phase: Preclinical
Molecular Formula: C18H20ClN5O3S
Molecular Weight: 421.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H](O)[C@H](N)CNS(=O)(=O)c1cccc(-c2ccc3c(N)nc(Cl)nc3c2)c1
Standard InChI: InChI=1S/C18H20ClN5O3S/c1-10(25)15(20)9-22-28(26,27)13-4-2-3-11(7-13)12-5-6-14-16(8-12)23-18(19)24-17(14)21/h2-8,10,15,22,25H,9,20H2,1H3,(H2,21,23,24)/t10-,15-/m1/s1
Standard InChI Key: ZKOOUVRRPYMZCG-MEBBXXQBSA-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: 421.91 | Molecular Weight (Monoisotopic): 421.0975 | AlogP: 1.52 | #Rotatable Bonds: 6 |
| Polar Surface Area: 144.22 | Molecular Species: BASE | HBA: 7 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.11 | CX Basic pKa: 8.81 | CX LogP: 1.31 | CX LogD: 0.12 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.44 | Np Likeness Score: -0.94 |
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):