ID: ALA4460442
Chembl Id: CHEMBL4460442
PubChem CID: 5710309
Max Phase: Preclinical
Molecular Formula: C15H17N3O2S
Molecular Weight: 303.39
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCOc1ccc(/C=N/Nc2nc(C)c(C(C)=O)s2)cc1
Standard InChI: InChI=1S/C15H17N3O2S/c1-4-20-13-7-5-12(6-8-13)9-16-18-15-17-10(2)14(21-15)11(3)19/h5-9H,4H2,1-3H3,(H,17,18)/b16-9+
Standard InChI Key: WHNGXRXMEPPJCV-CXUHLZMHSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 303.39 | Molecular Weight (Monoisotopic): 303.1041 | AlogP: 3.50 | #Rotatable Bonds: 6 |
| Polar Surface Area: 63.58 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.24 | CX Basic pKa: 5.13 | CX LogP: 3.16 | CX LogD: 3.14 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.50 | Np Likeness Score: -2.12 |
| 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] |
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