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ID: ALA5273588
Max Phase: Preclinical
Molecular Formula: C18H12ClF6N3O3
Molecular Weight: 467.75
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(OC(F)(F)F)cc1)N1CCN(c2ccc(Cl)c(C(F)(F)F)c2)C1=O
Standard InChI: InChI=1S/C18H12ClF6N3O3/c19-14-6-3-11(9-13(14)17(20,21)22)27-7-8-28(16(27)30)15(29)26-10-1-4-12(5-2-10)31-18(23,24)25/h1-6,9H,7-8H2,(H,26,29)
Standard InChI Key: GYDNRSVARPMJDK-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
HepG2 196354 Activities
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Associated Targets(non-human)
Staphylococcus epidermidis 22802 Activities
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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 |
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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: 467.75 | Molecular Weight (Monoisotopic): 467.0471 | AlogP: 5.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 61.88 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.84 | CX Basic pKa: | CX LogP: 5.60 | CX LogD: 5.60 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.59 | Np Likeness Score: -1.78 |
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):