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ID: ALA2297510
Max Phase: Preclinical
Molecular Formula: C24H16Br2N2O4S
Molecular Weight: 588.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)COc1ccc(/C=C2/S/C(=N\c3ccc(Br)cc3)N(c3ccc(Br)cc3)C2=O)cc1
Standard InChI: InChI=1S/C24H16Br2N2O4S/c25-16-3-7-18(8-4-16)27-24-28(19-9-5-17(26)6-10-19)23(31)21(33-24)13-15-1-11-20(12-2-15)32-14-22(29)30/h1-13H,14H2,(H,29,30)/b21-13+,27-24-
Standard InChI Key: KRQGJFAIDGNXSS-CIFGJUBISA-N
Associated Targets(non-human)
Staphylococcus epidermidis 22802 Activities
Staphylococcus aureus 210822 Activities
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Salmonella 646 Activities
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Escherichia coli 133304 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
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Properties
| Molecular Weight: 588.28 | Molecular Weight (Monoisotopic): 585.9198 | AlogP: 6.48 | #Rotatable Bonds: 6 |
| Polar Surface Area: 79.20 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 3.41 | CX Basic pKa: | CX LogP: 6.65 | CX LogD: 3.25 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.33 | Np Likeness Score: -1.38 |
References
| 1. Zhao D, Liu H, Zheng L, He G, Qu D, Han S. (2013) Synthesis of novel 4-thiazolidione derivatives as antibacterial agents against drug-resistant Staphylococcus epidermidis, 22 (8): [10.1007/s00044-012-0363-9] |
Source
Source(1):