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ID: ALA5287435
Max Phase: Preclinical
Molecular Formula: C14H7Cl2F5N2O
Molecular Weight: 385.12
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc(Cl)c(C(F)(F)F)c1)Nc1cc(F)c(F)cc1Cl
Standard InChI: InChI=1S/C14H7Cl2F5N2O/c15-8-2-1-6(3-7(8)14(19,20)21)22-13(24)23-12-5-11(18)10(17)4-9(12)16/h1-5H,(H2,22,23,24)
Standard InChI Key: YENODOPDSGQMHC-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus epidermidis 22802 Activities
Staphylococcus aureus 210822 Activities
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Enterococcus faecalis 29875 Activities
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Enterococcus faecium 13803 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: 385.12 | Molecular Weight (Monoisotopic): 383.9856 | AlogP: 5.93 | #Rotatable Bonds: 2 |
| Polar Surface Area: 41.13 | Molecular Species: NEUTRAL | HBA: 1 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.73 | CX Basic pKa: | CX LogP: 5.49 | CX LogD: 5.49 |
| Aromatic Rings: 2 | Heavy Atoms: 24 | QED Weighted: 0.49 | Np Likeness Score: -2.13 |
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):