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ID: ALA4291530
Max Phase: Preclinical
Molecular Formula: C21H26N2O3
Molecular Weight: 354.45
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nccn1CCCCCCCCOc1ccc2ccc(=O)oc2c1
Standard InChI: InChI=1S/C21H26N2O3/c1-17-22-12-14-23(17)13-6-4-2-3-5-7-15-25-19-10-8-18-9-11-21(24)26-20(18)16-19/h8-12,14,16H,2-7,13,15H2,1H3
Standard InChI Key: JJFUXDTYFJCNRZ-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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Enoyl-(Acyl-carrier-protein) reductase II 10 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: 354.45 | Molecular Weight (Monoisotopic): 354.1943 | AlogP: 4.72 | #Rotatable Bonds: 10 |
| 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: 7.10 | CX LogP: 4.01 | CX LogD: 3.85 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.39 | Np Likeness Score: -0.66 |
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):