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ID: ALA4279926
Max Phase: Preclinical
Molecular Formula: C21H14ClN3O5
Molecular Weight: 423.81
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc2oc(=O)c(C(=O)Nc3c(C(=O)O)cnn3-c3ccc(Cl)cc3)cc2c1
Standard InChI: InChI=1S/C21H14ClN3O5/c1-11-2-7-17-12(8-11)9-15(21(29)30-17)19(26)24-18-16(20(27)28)10-23-25(18)14-5-3-13(22)4-6-14/h2-10H,1H3,(H,24,26)(H,27,28)
Standard InChI Key: YTHJYVPOBGSWKH-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: 423.81 | Molecular Weight (Monoisotopic): 423.0622 | AlogP: 3.89 | #Rotatable Bonds: 4 |
| Polar Surface Area: 114.43 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.62 | CX Basic pKa: 0.30 | CX LogP: 4.41 | CX LogD: 1.07 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.48 | Np Likeness Score: -1.46 |
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):