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ID: ALA4287080
Max Phase: Preclinical
Molecular Formula: C24H26N2O3
Molecular Weight: 390.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1ccc2ccc(OCCCCCCCCn3cnc4ccccc43)cc2o1
Standard InChI: InChI=1S/C24H26N2O3/c27-24-14-12-19-11-13-20(17-23(19)29-24)28-16-8-4-2-1-3-7-15-26-18-25-21-9-5-6-10-22(21)26/h5-6,9-14,17-18H,1-4,7-8,15-16H2
Standard InChI Key: PUNKCHAYEADOSR-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: 390.48 | Molecular Weight (Monoisotopic): 390.1943 | AlogP: 5.56 | #Rotatable Bonds: 10 |
| Polar Surface Area: 57.26 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 5.37 | CX LogP: 5.29 | CX LogD: 5.29 |
| Aromatic Rings: 4 | Heavy Atoms: 29 | QED Weighted: 0.26 | Np Likeness Score: -0.68 |
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):