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ID: ALA4291625
Max Phase: Preclinical
Molecular Formula: C23H18ClN3O5
Molecular Weight: 451.87
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCOC(=O)c1cnn(-c2ccc(Cl)cc2)c1NC(=O)c1cc2cc(C)ccc2oc1=O
Standard InChI: InChI=1S/C23H18ClN3O5/c1-3-31-22(29)18-12-25-27(16-7-5-15(24)6-8-16)20(18)26-21(28)17-11-14-10-13(2)4-9-19(14)32-23(17)30/h4-12H,3H2,1-2H3,(H,26,28)
Standard InChI Key: AOXONXNYHHYRSL-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
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Properties
| Molecular Weight: 451.87 | Molecular Weight (Monoisotopic): 451.0935 | AlogP: 4.37 | #Rotatable Bonds: 5 |
| Polar Surface Area: 103.43 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.81 | CX Basic pKa: 0.29 | CX LogP: 5.11 | CX LogD: 5.11 |
| Aromatic Rings: 4 | Heavy Atoms: 32 | QED Weighted: 0.36 | Np Likeness Score: -1.58 |
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):