| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4290494
Max Phase: Preclinical
Molecular Formula: C20H18N2O3
Molecular Weight: 334.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccc2ccc(OCCCCn3cnc4ccccc43)cc2o1
Standard InChI: InChI=1S/C20H18N2O3/c23-20-10-8-15-7-9-16(13-19(15)25-20)24-12-4-3-11-22-14-21-17-5-1-2-6-18(17)22/h1-2,5-10,13-14H,3-4,11-12H2
Standard InChI Key: PXBBUCCNBDAJOL-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 |
|---|
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: 334.38 | Molecular Weight (Monoisotopic): 334.1317 | AlogP: 4.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 57.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 5.37 | CX LogP: 3.51 | CX LogD: 3.51 |
| Aromatic Rings: 4 | Heavy Atoms: 25 | QED Weighted: 0.39 | Np Likeness Score: -0.83 |
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] |
| 2. Hu Y, Shan L, Qiu T, Liu L, Chen J.. (2021) Synthesis and biological evaluation of novel coumarin derivatives in rhabdoviral clearance., 223 [PMID:34375787] [10.1016/j.ejmech.2021.113739] |
Source
Source(1):