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ID: ALA4079419
Max Phase: Preclinical
Molecular Formula: C19H19Br2N3O4
Molecular Weight: 513.19
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COC(=O)c1ccc(C(=O)N2CCC(NC(=O)c3cc(Br)c(Br)[nH]3)CC2)cc1
Standard InChI: InChI=1S/C19H19Br2N3O4/c1-28-19(27)12-4-2-11(3-5-12)18(26)24-8-6-13(7-9-24)22-17(25)15-10-14(20)16(21)23-15/h2-5,10,13,23H,6-9H2,1H3,(H,22,25)
Standard InChI Key: UXSRXEAEWPKKHR-UHFFFAOYSA-N
Associated Targets(non-human)
DNA gyrase subunit B 290 Activities
DNA gyrase subunit B 542 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: 513.19 | Molecular Weight (Monoisotopic): 510.9742 | AlogP: 3.36 | #Rotatable Bonds: 4 |
| Polar Surface Area: 91.50 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 11.99 | CX Basic pKa: | CX LogP: 2.40 | CX LogD: 2.40 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.61 | Np Likeness Score: -0.66 |
References
| 1. Jukič M, Ilaš J, Brvar M, Kikelj D, Cesar J, Anderluh M.. (2017) Linker-switch approach towards new ATP binding site inhibitors of DNA gyrase B., 125 [PMID:27689732] [10.1016/j.ejmech.2016.09.040] |
Source
Source(1):