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ID: ALA4285805
Max Phase: Preclinical
Molecular Formula: C24H20ClN5O3
Molecular Weight: 461.91
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)c1ccc2cc(C(=O)Nc3c(C#N)cnn3-c3ccc(Cl)cc3)c(=O)oc2c1
Standard InChI: InChI=1S/C24H20ClN5O3/c1-3-29(4-2)19-8-5-15-11-20(24(32)33-21(15)12-19)23(31)28-22-16(13-26)14-27-30(22)18-9-6-17(25)7-10-18/h5-12,14H,3-4H2,1-2H3,(H,28,31)
Standard InChI Key: UGMFRIWUHNFGDP-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: 461.91 | Molecular Weight (Monoisotopic): 461.1255 | AlogP: 4.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 104.16 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.51 | CX Basic pKa: 4.15 | CX LogP: 4.26 | CX LogD: 4.26 |
| Aromatic Rings: 4 | Heavy Atoms: 33 | QED Weighted: 0.42 | Np Likeness Score: -1.82 |
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):