| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4290908
Max Phase: Preclinical
Molecular Formula: C21H30N2O3
Molecular Weight: 358.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccc2ccc(OCCCCCCCCN3CCNCC3)cc2o1
Standard InChI: InChI=1S/C21H30N2O3/c24-21-10-8-18-7-9-19(17-20(18)26-21)25-16-6-4-2-1-3-5-13-23-14-11-22-12-15-23/h7-10,17,22H,1-6,11-16H2
Standard InChI Key: NBAQTMDJRTZJJT-UHFFFAOYSA-N
Associated Targets(non-human)
Flavobacterium columnare 138 Activities
Streptococcus agalactiae 1777 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: 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: 358.48 | Molecular Weight (Monoisotopic): 358.2256 | AlogP: 3.42 | #Rotatable Bonds: 10 |
| Polar Surface Area: 54.71 | Molecular Species: BASE | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.38 | CX LogP: 3.46 | CX LogD: 1.49 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.52 | Np Likeness Score: -0.33 |
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):