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ID: ALA4295044
Max Phase: Preclinical
Molecular Formula: C21H14N4O3
Molecular Weight: 370.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2oc(=O)c(C(=O)Nc3c(C#N)cnn3-c3ccccc3)cc2c1
Standard InChI: InChI=1S/C21H14N4O3/c1-13-7-8-18-14(9-13)10-17(21(27)28-18)20(26)24-19-15(11-22)12-23-25(19)16-5-3-2-4-6-16/h2-10,12H,1H3,(H,24,26)
Standard InChI Key: CQEWSMMHYYWKBI-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Listeria monocytogenes 2626 Activities
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Escherichia coli 133304 Activities
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Salmonella enterica 1497 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: 370.37 | Molecular Weight (Monoisotopic): 370.1066 | AlogP: 3.41 | #Rotatable Bonds: 3 |
| Polar Surface Area: 100.92 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.51 | CX Basic pKa: 0.44 | CX LogP: 3.35 | CX LogD: 3.35 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.56 | Np Likeness Score: -1.76 |
References
| 1. Liu H, Ren ZL, Wang W, Gong JX, Chu MJ, Ma QW, Wang JC, Lv XH.. (2018) Novel coumarin-pyrazole carboxamide derivatives as potential topoisomerase II inhibitors: Design, synthesis and antibacterial activity., 157 [PMID:30075404] [10.1016/j.ejmech.2018.07.059] |
Source
Source(1):