| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4289607
Max Phase: Preclinical
Molecular Formula: C22H28N2O3
Molecular Weight: 368.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccc2ccc(OCCCCCCCCCCn3ccnc3)cc2o1
Standard InChI: InChI=1S/C22H28N2O3/c25-22-12-10-19-9-11-20(17-21(19)27-22)26-16-8-6-4-2-1-3-5-7-14-24-15-13-23-18-24/h9-13,15,17-18H,1-8,14,16H2
Standard InChI Key: LYZRHAAXZQPVNR-UHFFFAOYSA-N
Associated Targets(non-human)
Flavobacterium columnare 138 Activities
Escherichia coli 133304 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Streptococcus agalactiae 1777 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Staphylococcus aureus 210822 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Enoyl-(Acyl-carrier-protein) reductase II 10 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Small molecule | 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: 368.48 | Molecular Weight (Monoisotopic): 368.2100 | AlogP: 5.19 | #Rotatable Bonds: 12 |
| Polar Surface Area: 57.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 6.54 | CX LogP: 4.78 | CX LogD: 4.74 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.33 | Np Likeness Score: -0.52 |
References
| 1. Hu Y, Shen Y, Wu X, Tu X, Wang GX.. (2018) Synthesis and biological evaluation of coumarin derivatives containing imidazole skeleton as potential antibacterial agents., 143 [PMID:29232586] [10.1016/j.ejmech.2017.11.100] |
Source
Source(1):