ID: ALA4587509
Chembl Id: CHEMBL4587509
PubChem CID: 5710358
Max Phase: Preclinical
Molecular Formula: C17H23N3O2S
Molecular Weight: 333.46
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CCCCCCOc1ccc(/C=N/Nc2nccs2)cc1OC
Standard InChI: InChI=1S/C17H23N3O2S/c1-3-4-5-6-10-22-15-8-7-14(12-16(15)21-2)13-19-20-17-18-9-11-23-17/h7-9,11-13H,3-6,10H2,1-2H3,(H,18,20)/b19-13+
Standard InChI Key: AHBSCLYFETXZJI-CPNJWEJPSA-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: 333.46 | Molecular Weight (Monoisotopic): 333.1511 | AlogP: 4.56 | #Rotatable Bonds: 10 |
| Polar Surface Area: 55.74 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 11.89 | CX Basic pKa: 5.00 | CX LogP: 5.04 | CX LogD: 5.03 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.39 | Np Likeness Score: -1.32 |
| 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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