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ID: ALA4278586
Max Phase: Preclinical
Molecular Formula: C22H28N2O3
Molecular Weight: 368.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1cc(=O)oc2cc(OCCCCCCCCn3ccnc3C)ccc12
Standard InChI: InChI=1S/C22H28N2O3/c1-17-15-22(25)27-21-16-19(9-10-20(17)21)26-14-8-6-4-3-5-7-12-24-13-11-23-18(24)2/h9-11,13,15-16H,3-8,12,14H2,1-2H3
Standard InChI Key: ZZRMTJBOAOPEEW-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: 368.48 | Molecular Weight (Monoisotopic): 368.2100 | AlogP: 5.03 | #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: 7.10 | CX LogP: 4.31 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.37 | 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):