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ID: ALA2418396
Max Phase: Preclinical
Molecular Formula: C12H12ClN3O2
Molecular Weight: 265.70
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCn1cc(C(=O)NN)c(=O)c2ccc(Cl)cc21
Standard InChI: InChI=1S/C12H12ClN3O2/c1-2-16-6-9(12(18)15-14)11(17)8-4-3-7(13)5-10(8)16/h3-6H,2,14H2,1H3,(H,15,18)
Standard InChI Key: JRWQTVLXQHRTOH-UHFFFAOYSA-N
Associated Targets(non-human)
Salmonella typhi 4293 Activities
Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 265.70 | Molecular Weight (Monoisotopic): 265.0618 | AlogP: 1.28 | #Rotatable Bonds: 2 |
| Polar Surface Area: 77.12 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.80 | CX Basic pKa: 2.52 | CX LogP: 1.23 | CX LogD: 1.23 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.49 | Np Likeness Score: -1.54 |
References
| 1. Srivastava N, Kumar A.. (2013) Synthesis and study of 1-ethyl-3-carbohydrazide and 3-[1-oxo-2-hydrazino-3-{p-toluenesulfon}]quinolone derivatives against bacterial infections., 67 [PMID:23933534] [10.1016/j.ejmech.2013.06.056] |
| 2. Gao F, Wang P, Yang H, Miao Q, Ma L, Lu G.. (2018) Recent developments of quinolone-based derivatives and their activities against Escherichia coli., 157 [PMID:30193220] [10.1016/j.ejmech.2018.08.095] |
Source
Source(1):