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ID: ALA4537408
Max Phase: Preclinical
Molecular Formula: C24H28N6O3
Molecular Weight: 448.53
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=c1ccc2ncc(=O)n3c2n1CC3CN1CCC(NCc2cc3c(cn2)OCCC3)CC1
Standard InChI: InChI=1S/C24H28N6O3/c31-22-4-3-20-24-29(22)15-19(30(24)23(32)13-27-20)14-28-7-5-17(6-8-28)25-11-18-10-16-2-1-9-33-21(16)12-26-18/h3-4,10,12-13,17,19,25H,1-2,5-9,11,14-15H2
Standard InChI Key: PZFAZQUREQIODZ-UHFFFAOYSA-N
Associated Targets(Human)
HEK293 (82097 Activities)
Associated Targets(non-human)
Candida albicans (78123 Activities)
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Cryptococcus neoformans (21258 Activities)
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Escherichia coli (133304 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Acinetobacter baumannii (41033 Activities)
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Staphylococcus aureus (210822 Activities)
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gyrB DNA gyrase (1168 Activities)
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parC Topoisomerase IV (350 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 448.53 | Molecular Weight (Monoisotopic): 448.2223 | AlogP: 1.09 | #Rotatable Bonds: 5 |
| Polar Surface Area: 94.28 | Molecular Species: BASE | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.62 | CX LogP: 0.16 | CX LogD: -1.09 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.62 | Np Likeness Score: -0.89 |
References
| 1. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of MMV (CH) - Pandemic Response Box, [10.6019/CHEMBL4513161] |
| 2. Lu Y, Mann CA, Nolan S, Collins JA, Parker E, Papa J, Vibhute S, Jahanbakhsh S, Thwaites M, Hufnagel D, Hazbón MH, Moreno J, Stedman TT, Wittum T, Wozniak DJ, Osheroff N, Yalowich JC, Mitton-Fry MJ.. (2022) 1,3-Dioxane-Linked Novel Bacterial Topoisomerase Inhibitors: Expanding Structural Diversity and the Antibacterial Spectrum., 13 (6.0): [PMID:35707162] [10.1021/acsmedchemlett.2c00111] |
Source
Source(2):