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ID: ALA4288508
Max Phase: Preclinical
Molecular Formula: C16H16N2O3
Molecular Weight: 284.31
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccc2ccc(OCCCCn3ccnc3)cc2o1
Standard InChI: InChI=1S/C16H16N2O3/c19-16-6-4-13-3-5-14(11-15(13)21-16)20-10-2-1-8-18-9-7-17-12-18/h3-7,9,11-12H,1-2,8,10H2
Standard InChI Key: WRTOGEDWPKCJIP-UHFFFAOYSA-N
Associated Targets(non-human)
Flavobacterium columnare 138 Activities
Escherichia coli 133304 Activities
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Streptococcus agalactiae 1777 Activities
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Staphylococcus aureus 210822 Activities
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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 |
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Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 284.31 | Molecular Weight (Monoisotopic): 284.1161 | AlogP: 2.85 | #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: 6.53 | CX LogP: 2.11 | CX LogD: 2.07 |
| Aromatic Rings: 3 | Heavy Atoms: 21 | QED Weighted: 0.52 | Np Likeness Score: -0.72 |
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):