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ID: ALA5203829
Max Phase: Preclinical
Molecular Formula: C22H28N6O
Molecular Weight: 392.51
Associated Items:
Representations
Canonical SMILES: C/C(=N\NC(=N)N)c1ccc(NC(=O)Nc2ccc(/C=C/CC(C)C)cc2)cc1
Standard InChI: InChI=1S/C22H28N6O/c1-15(2)5-4-6-17-7-11-19(12-8-17)25-22(29)26-20-13-9-18(10-14-20)16(3)27-28-21(23)24/h4,6-15H,5H2,1-3H3,(H4,23,24,28)(H2,25,26,29)/b6-4+,27-16+
Standard InChI Key: YSGSIWKDCRRXQR-LWWXDEAMSA-N
Associated Targets(Human)
Caco-2 12174 Activities
HaCaT 4069 Activities
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Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
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Staphylococcus epidermidis 22802 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: 392.51 | Molecular Weight (Monoisotopic): 392.2325 | AlogP: 4.60 | #Rotatable Bonds: 7 |
| Polar Surface Area: 115.39 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.45 | CX Basic pKa: 7.15 | CX LogP: 4.26 | CX LogD: 4.06 |
| Aromatic Rings: 2 | Heavy Atoms: 29 | QED Weighted: 0.27 | Np Likeness Score: -0.50 |
References
| 1. Elsebaie MM, Nour El-Din HT, Abutaleb NS, Abuelkhir AA, Liang HW, Attia AS, Seleem MN, Mayhoub AS.. (2022) Exploring the structure-activity relationships of diphenylurea as an antibacterial scaffold active against methicillin- and vancomycin-resistant Staphylococcus aureus., 234 [PMID:35279608] [10.1016/j.ejmech.2022.114204] |
Source
Source(1):