| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5268751
Max Phase: Preclinical
Molecular Formula: C15H10ClF3N2O3
Molecular Weight: 358.70
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2c(c1)OCO2)Nc1ccc(Cl)c(C(F)(F)F)c1
Standard InChI: InChI=1S/C15H10ClF3N2O3/c16-11-3-1-8(5-10(11)15(17,18)19)20-14(22)21-9-2-4-12-13(6-9)24-7-23-12/h1-6H,7H2,(H2,20,21,22)
Standard InChI Key: KXTYRLGXEPTVSX-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus epidermidis 22802 Activities
Staphylococcus aureus 210822 Activities
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
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: 358.70 | Molecular Weight (Monoisotopic): 358.0332 | AlogP: 4.73 | #Rotatable Bonds: 2 |
| Polar Surface Area: 59.59 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.47 | CX Basic pKa: | CX LogP: 4.22 | CX LogD: 4.22 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.82 | Np Likeness Score: -1.42 |
References
| 1. Du X, Wang M, Hu X, Nie T, Zhu M, Zhang G, You X, Wang Y.. (2022) Synthesis and biological evaluation of novel N, N'-diarylurea derivatives as potent antibacterial agents against MRSA., 75 [PMID:36067930] [10.1016/j.bmcl.2022.128975] |
Source
Source(1):