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ID: ALA4282098
Max Phase: Preclinical
Molecular Formula: C18H14N2O3
Molecular Weight: 306.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccc2ccc(OCCn3cnc4ccccc43)cc2o1
Standard InChI: InChI=1S/C18H14N2O3/c21-18-8-6-13-5-7-14(11-17(13)23-18)22-10-9-20-12-19-15-3-1-2-4-16(15)20/h1-8,11-12H,9-10H2
Standard InChI Key: WOOGVKZQDMRNDR-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: 306.32 | Molecular Weight (Monoisotopic): 306.1004 | AlogP: 3.22 | #Rotatable Bonds: 4 |
| 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: 5.33 | CX LogP: 2.94 | CX LogD: 2.93 |
| Aromatic Rings: 4 | Heavy Atoms: 23 | QED Weighted: 0.54 | Np Likeness Score: -0.88 |
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):