| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5276609
Max Phase: Preclinical
Molecular Formula: C24H14Cl2N2O3
Molecular Weight: 449.29
Associated Items:
Representations
Canonical SMILES: O=c1cc(Nc2ccc(-c3cc(-c4ccc(Cl)cc4Cl)on3)cc2)c2ccccc2o1
Standard InChI: InChI=1S/C24H14Cl2N2O3/c25-15-7-10-17(19(26)11-15)23-12-20(28-31-23)14-5-8-16(9-6-14)27-21-13-24(29)30-22-4-2-1-3-18(21)22/h1-13,27H
Standard InChI Key: KXVMKIRUCXTGDN-UHFFFAOYSA-N
Associated Targets(non-human)
Bacillus cereus 7522 Activities
Pseudomonas aeruginosa 123386 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: 449.29 | Molecular Weight (Monoisotopic): 448.0381 | AlogP: 7.17 | #Rotatable Bonds: 4 |
| Polar Surface Area: 68.27 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.67 | CX Basic pKa: 0.27 | CX LogP: 5.64 | CX LogD: 5.64 |
| Aromatic Rings: 5 | Heavy Atoms: 31 | QED Weighted: 0.29 | Np Likeness Score: -1.18 |
References
| 1. Zhang HZ, Zhao ZL, Zhou CH.. (2018) Recent advance in oxazole-based medicinal chemistry., 144 [PMID:29288945] [10.1016/j.ejmech.2017.12.044] |
Source
Source(1):