| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4287487
Max Phase: Preclinical
Molecular Formula: C22H31NO3
Molecular Weight: 357.49
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccc2ccc(OCCCCCCCCN3CCCCC3)cc2o1
Standard InChI: InChI=1S/C22H31NO3/c24-22-13-11-19-10-12-20(18-21(19)26-22)25-17-9-4-2-1-3-6-14-23-15-7-5-8-16-23/h10-13,18H,1-9,14-17H2
Standard InChI Key: IKFRSQNYXPTXCK-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: 357.49 | Molecular Weight (Monoisotopic): 357.2304 | AlogP: 5.00 | #Rotatable Bonds: 10 |
| Polar Surface Area: 42.68 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 9.99 | CX LogP: 4.85 | CX LogD: 2.31 |
| Aromatic Rings: 2 | Heavy Atoms: 26 | QED Weighted: 0.44 | Np Likeness Score: -0.36 |
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):