| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5267882
Max Phase: Preclinical
Molecular Formula: C23H18ClF3N4O3
Molecular Weight: 490.87
Associated Items:
Representations
Canonical SMILES: CNC(=O)c1cc(Oc2ccc(N3CCN(c4ccc(Cl)c(C(F)(F)F)c4)C3=O)cc2)ccn1
Standard InChI: InChI=1S/C23H18ClF3N4O3/c1-28-21(32)20-13-17(8-9-29-20)34-16-5-2-14(3-6-16)30-10-11-31(22(30)33)15-4-7-19(24)18(12-15)23(25,26)27/h2-9,12-13H,10-11H2,1H3,(H,28,32)
Standard InChI Key: IIVWNQZTDPKNMN-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 |
|---|
Properties
| Molecular Weight: 490.87 | Molecular Weight (Monoisotopic): 490.1020 | AlogP: 5.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 74.77 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 14.00 | CX Basic pKa: 3.03 | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.52 | Np Likeness Score: -1.36 |
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):