| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4294299
Max Phase: Preclinical
Molecular Formula: C17H23NO3
Molecular Weight: 289.38
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCCCCCCCOc1ccc2ccc(=O)oc2c1
Standard InChI: InChI=1S/C17H23NO3/c18-11-5-3-1-2-4-6-12-20-15-9-7-14-8-10-17(19)21-16(14)13-15/h7-10,13H,1-6,11-12,18H2
Standard InChI Key: KBCANINVFYMZCV-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: 289.38 | Molecular Weight (Monoisotopic): 289.1678 | AlogP: 3.47 | #Rotatable Bonds: 9 |
| Polar Surface Area: 65.46 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 10.21 | CX LogP: 3.18 | CX LogD: 0.58 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.57 | Np Likeness Score: 0.29 |
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):