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ID: ALA4290581
Max Phase: Preclinical
Molecular Formula: C22H17N3O5
Molecular Weight: 403.39
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-n2ncc(C(=O)O)c2NC(=O)c2cc3cc(C)ccc3oc2=O)cc1
Standard InChI: InChI=1S/C22H17N3O5/c1-12-3-6-15(7-4-12)25-19(17(11-23-25)21(27)28)24-20(26)16-10-14-9-13(2)5-8-18(14)30-22(16)29/h3-11H,1-2H3,(H,24,26)(H,27,28)
Standard InChI Key: PCRYFLPUVNHTPF-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: 403.39 | Molecular Weight (Monoisotopic): 403.1168 | AlogP: 3.55 | #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: 4.31 | CX LogD: 0.98 |
| Aromatic Rings: 4 | Heavy Atoms: 30 | QED Weighted: 0.50 | Np Likeness Score: -1.29 |
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):