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ID: ALA4174422
Max Phase: Preclinical
Molecular Formula: C16H16Br2N4O5
Molecular Weight: 504.14
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NCCOc1cc(NC(=O)c2cc(Br)c(Br)[nH]2)ccc1C(=O)NCC(=O)O
Standard InChI: InChI=1S/C16H16Br2N4O5/c17-10-6-11(22-14(10)18)16(26)21-8-1-2-9(12(5-8)27-4-3-19)15(25)20-7-13(23)24/h1-2,5-6,22H,3-4,7,19H2,(H,20,25)(H,21,26)(H,23,24)
Standard InChI Key: GNULYSBXHMRVDJ-UHFFFAOYSA-N
Associated Targets(non-human)
DNA gyrase subunit B 290 Activities
Staphylococcus aureus 210822 Activities
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Enterococcus faecalis 29875 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 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: 504.14 | Molecular Weight (Monoisotopic): 501.9487 | AlogP: 1.94 | #Rotatable Bonds: 8 |
| Polar Surface Area: 146.54 | Molecular Species: ZWITTERION | HBA: 5 | HBD: 5 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 6 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 2.93 | CX Basic pKa: 9.13 | CX LogP: -1.36 | CX LogD: -1.37 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.37 | Np Likeness Score: -0.53 |
References
| 1. Durcik M, Lovison D, Skok Ž, Durante Cruz C, Tammela P, Tomašič T, Benedetto Tiz D, Draskovits G, Nyerges Á, Pál C, Ilaš J, Peterlin Mašič L, Kikelj D, Zidar N.. (2018) New N-phenylpyrrolamide DNA gyrase B inhibitors: Optimization of efficacy and antibacterial activity., 154 [PMID:29778894] [10.1016/j.ejmech.2018.05.011] |
Source
Source(1):