| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA5183589
Max Phase: Preclinical
Molecular Formula: C23H22FN5O5
Molecular Weight: 467.46
Associated Items:
Representations
Canonical SMILES: O=C1COc2ccc(CN[C@H]3CO[C@H](CC4Cn5c(=O)ccc6ncc(F)c4c65)OC3)nc2N1
Standard InChI: InChI=1S/C23H22FN5O5/c24-15-7-26-16-2-4-19(31)29-8-12(21(15)22(16)29)5-20-33-9-14(10-34-20)25-6-13-1-3-17-23(27-13)28-18(30)11-32-17/h1-4,7,12,14,20,25H,5-6,8-11H2,(H,27,28,30)/t12?,14-,20-
Standard InChI Key: DTODKLZFABOOOA-CWJUMGKGSA-N
Associated Targets(Human)
KCNH2 Tclin HERG (29587 Activities)
Associated Targets(non-human)
Staphylococcus aureus (210822 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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gyrB DNA gyrase (1168 Activities)
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parC Topoisomerase IV (350 Activities)
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Neisseria gonorrhoeae (1461 Activities)
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: | 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 |
|---|
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: 467.46 | Molecular Weight (Monoisotopic): 467.1605 | AlogP: 1.28 | #Rotatable Bonds: 5 |
| Polar Surface Area: 116.60 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.06 | CX Basic pKa: 6.95 | CX LogP: 0.21 | CX LogD: 0.08 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.58 | Np Likeness Score: -0.44 |
References
| 1. 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(1):