ID: ALA4444054
Chembl Id: CHEMBL4444054
Cas Number: 99989-28-3
PubChem CID: 9582723
Max Phase: Preclinical
Molecular Formula: C12H11N3O2S
Molecular Weight: 261.31
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cc1csc(N/N=C/c2ccc(C(=O)O)cc2)n1
Standard InChI: InChI=1S/C12H11N3O2S/c1-8-7-18-12(14-8)15-13-6-9-2-4-10(5-3-9)11(16)17/h2-7H,1H3,(H,14,15)(H,16,17)/b13-6+
Standard InChI Key: AHCGRRQKKTUZSE-AWNIVKPZSA-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: 261.31 | Molecular Weight (Monoisotopic): 261.0572 | AlogP: 2.60 | #Rotatable Bonds: 4 |
| Polar Surface Area: 74.58 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.87 | CX Basic pKa: 4.85 | CX LogP: 1.77 | CX LogD: -0.25 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.65 | Np Likeness Score: -2.04 |
| 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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