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ID: ALA4279888
Max Phase: Preclinical
Molecular Formula: C24H21ClN4O5
Molecular Weight: 480.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc2cc(C(=O)Nc3c(C(=O)O)cnn3-c3ccc(Cl)cc3)c(=O)oc2c1
Standard InChI: InChI=1S/C24H21ClN4O5/c1-3-28(4-2)17-8-5-14-11-18(24(33)34-20(14)12-17)22(30)27-21-19(23(31)32)13-26-29(21)16-9-6-15(25)7-10-16/h5-13H,3-4H2,1-2H3,(H,27,30)(H,31,32)
Standard InChI Key: LONSQUNOKPCBFJ-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: 480.91 | Molecular Weight (Monoisotopic): 480.1200 | AlogP: 4.43 | #Rotatable Bonds: 7 |
| Polar Surface Area: 117.67 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.51 | CX Basic pKa: 4.27 | CX LogP: 3.81 | CX LogD: 1.38 |
| Aromatic Rings: 4 | Heavy Atoms: 34 | QED Weighted: 0.38 | Np Likeness Score: -1.45 |
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):