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ID: ALA4282056
Max Phase: Preclinical
Molecular Formula: C25H28N2O3
Molecular Weight: 404.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)oc2cc(OCCCCCCCCn3cnc4ccccc43)ccc12
Standard InChI: InChI=1S/C25H28N2O3/c1-19-16-25(28)30-24-17-20(12-13-21(19)24)29-15-9-5-3-2-4-8-14-27-18-26-22-10-6-7-11-23(22)27/h6-7,10-13,16-18H,2-5,8-9,14-15H2,1H3
Standard InChI Key: YPGJNZPNMZJALV-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: 404.51 | Molecular Weight (Monoisotopic): 404.2100 | AlogP: 5.87 | #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: 5.59 | CX LogD: 5.59 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.24 | Np Likeness Score: -0.91 |
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):