| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5275599
Max Phase: Preclinical
Molecular Formula: C21H16ClF3N4O3
Molecular Weight: 464.83
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cc(Oc2ccc(NC(=O)Nc3cc(C(F)(F)F)ccc3Cl)cc2)ccn1
Standard InChI: InChI=1S/C21H16ClF3N4O3/c1-26-19(30)18-11-15(8-9-27-18)32-14-5-3-13(4-6-14)28-20(31)29-17-10-12(21(23,24)25)2-7-16(17)22/h2-11H,1H3,(H,26,30)(H2,28,29,31)
Standard InChI Key: VHVLVMDTKWRZCX-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus epidermidis 22802 Activities
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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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: 464.83 | Molecular Weight (Monoisotopic): 464.0863 | AlogP: 5.55 | #Rotatable Bonds: 5 |
| Polar Surface Area: 92.35 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.78 | CX Basic pKa: 3.03 | CX LogP: 4.34 | CX LogD: 4.34 |
| Aromatic Rings: 3 | Heavy Atoms: 32 | QED Weighted: 0.46 | Np Likeness Score: -1.74 |
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):