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ID: ALA2297519
Max Phase: Preclinical
Molecular Formula: C23H14Cl2N2O3S
Molecular Weight: 469.35
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1ccc(/C=C2/S/C(=N\c3ccc(Cl)cc3)N(c3ccc(Cl)cc3)C2=O)cc1
Standard InChI: InChI=1S/C23H14Cl2N2O3S/c24-16-5-9-18(10-6-16)26-23-27(19-11-7-17(25)8-12-19)21(28)20(31-23)13-14-1-3-15(4-2-14)22(29)30/h1-13H,(H,29,30)/b20-13+,26-23-
Standard InChI Key: MLMMMKRMMFFWIQ-VOYPSTMSSA-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
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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Properties
| Molecular Weight: 469.35 | Molecular Weight (Monoisotopic): 468.0102 | AlogP: 6.50 | #Rotatable Bonds: 4 |
| Polar Surface Area: 69.97 | Molecular Species: ACID | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.07 | CX Basic pKa: | CX LogP: 6.66 | CX LogD: 3.54 |
| Aromatic Rings: 3 | Heavy Atoms: 31 | QED Weighted: 0.44 | 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):