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ID: ALA4294536
Max Phase: Preclinical
Molecular Formula: C25H25F3N8OS
Molecular Weight: 542.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCNC(=O)Nc1cc(-c2nc(C(F)(F)F)cs2)c(-c2cc3ncccc3nc2N2CCN(C)CC2)cn1
Standard InChI: InChI=1S/C25H25F3N8OS/c1-3-29-24(37)34-21-12-16(23-33-20(14-38-23)25(26,27)28)17(13-31-21)15-11-19-18(5-4-6-30-19)32-22(15)36-9-7-35(2)8-10-36/h4-6,11-14H,3,7-10H2,1-2H3,(H2,29,31,34,37)
Standard InChI Key: OHKRUIKTNKYKGG-UHFFFAOYSA-N
Associated Targets(Human)
A549 127892 Activities
Associated Targets(non-human)
Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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DNA topoisomerase 4 subunit B 20 Activities
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DNA gyrase subunit B 290 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: 542.59 | Molecular Weight (Monoisotopic): 542.1824 | AlogP: 4.73 | #Rotatable Bonds: 5 |
| Polar Surface Area: 99.17 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.77 | CX Basic pKa: 7.77 | CX LogP: 4.30 | CX LogD: 3.78 |
| Aromatic Rings: 4 | Heavy Atoms: 38 | QED Weighted: 0.38 | Np Likeness Score: -1.66 |
References
| 1. Ho SY, Wang W, Ng FM, Wong YX, Poh ZY, Tan SWE, Ang SH, Liew SS, Joyner Wong YS, Tan Y, Poulsen A, Pendharkar V, Sangthongpitag K, Manchester J, Basarab G, Hill J, Keller TH, Cherian J.. (2018) Discovery of dual GyrB/ParE inhibitors active against Gram-negative bacteria., 157 [PMID:30125722] [10.1016/j.ejmech.2018.08.025] |
Source
Source(1):