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ID: ALA3745781
Max Phase: Preclinical
Molecular Formula: C15H10F6N2S
Molecular Weight: 364.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: FC(F)(F)c1cc(NC(=S)Nc2ccccc2)cc(C(F)(F)F)c1
Standard InChI: InChI=1S/C15H10F6N2S/c16-14(17,18)9-6-10(15(19,20)21)8-12(7-9)23-13(24)22-11-4-2-1-3-5-11/h1-8H,(H2,22,23,24)
Standard InChI Key: ZUKDBBOPRWJXSK-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Galleria mellonella 128 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: 364.31 | Molecular Weight (Monoisotopic): 364.0469 | AlogP: 5.53 | #Rotatable Bonds: 2 |
| Polar Surface Area: 24.06 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.64 | CX Basic pKa: | CX LogP: 5.76 | CX LogD: 5.76 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.54 | Np Likeness Score: -1.47 |
References
| 1. Dolan N, Gavin DP, Eshwika A, Kavanagh K, McGinley J, Stephens JC.. (2016) Synthesis, antibacterial and anti-MRSA activity, in vivo toxicity and a structure-activity relationship study of a quinoline thiourea., 26 (2): [PMID:26639761] [10.1016/j.bmcl.2015.11.058] |
Source
Source(1):