| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4591969
Max Phase: Preclinical
Molecular Formula: C14H14BrN3O2S
Molecular Weight: 368.26
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1sc(N/N=C/c2ccc(Br)cc2)nc1C
Standard InChI: InChI=1S/C14H14BrN3O2S/c1-3-20-13(19)12-9(2)17-14(21-12)18-16-8-10-4-6-11(15)7-5-10/h4-8H,3H2,1-2H3,(H,17,18)/b16-8+
Standard InChI Key: IOFAULJRDQMOLP-LZYBPNLTSA-N
Associated Targets(non-human)
Leucine--tRNA ligase 91 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: 368.26 | Molecular Weight (Monoisotopic): 366.9990 | AlogP: 3.84 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.69 | CX Basic pKa: 4.53 | CX LogP: 4.54 | CX LogD: 4.53 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.49 | Np Likeness Score: -2.18 |
References
| 1. Kovalenko OP, Volynets GP, Rybak MY, Starosyla SA, Gudzera OI, Lukashov SS, Bdzhola VG, Yarmoluk SM, Boshoff HI, Tukalo MA.. (2019) Dual-target inhibitors of mycobacterial aminoacyl-tRNA synthetases among N-benzylidene-N'-thiazol-2-yl-hydrazines., 10 (12): [PMID:32206244] [10.1039/C9MD00347A] |
Source
Source(1):