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ID: ALA4249997
Max Phase: Preclinical
Molecular Formula: C23H24N4O2S2
Molecular Weight: 452.61
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(/C=C2/S/C(=N/c3nnc(C45CC6CC(CC(C6)C4)C5)s3)NC2=O)cc1
Standard InChI: InChI=1S/C23H24N4O2S2/c1-29-17-4-2-13(3-5-17)9-18-19(28)24-21(30-18)25-22-27-26-20(31-22)23-10-14-6-15(11-23)8-16(7-14)12-23/h2-5,9,14-16H,6-8,10-12H2,1H3,(H,24,25,27,28)/b18-9+
Standard InChI Key: DFCOPGFDYGKTAM-GIJQJNRQSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
Pseudomonas aeruginosa 123386 Activities
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Staphylococcus aureus 210822 Activities
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Penicillium verrucosum 38 Activities
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Penicillium ochrochloron 549 Activities
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Talaromyces funiculosus 619 Activities
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Trichoderma viride 1263 Activities
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Aspergillus niger 16508 Activities
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Aspergillus ochraceus 560 Activities
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Aspergillus versicolor 452 Activities
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Aspergillus fumigatus 16427 Activities
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Enterobacter cloacae 7976 Activities
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Salmonella typhimurium 15756 Activities
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Micrococcus flavus 568 Activities
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Listeria monocytogenes 2626 Activities
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Bacillus cereus 7522 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: 452.61 | Molecular Weight (Monoisotopic): 452.1341 | AlogP: 4.91 | #Rotatable Bonds: 4 |
| Polar Surface Area: 76.47 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.61 | CX Basic pKa: | CX LogP: 4.94 | CX LogD: 4.94 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.67 | Np Likeness Score: -1.07 |
References
| 1. Fesatidou M, Zagaliotis P, Camoutsis C, Petrou A, Eleftheriou P, Tratrat C, Haroun M, Geronikaki A, Ciric A, Sokovic M.. (2018) 5-Adamantan thiadiazole-based thiazolidinones as antimicrobial agents. Design, synthesis, molecular docking and evaluation., 26 (16): [PMID:30107969] [10.1016/j.bmc.2018.08.004] |
Source
Source(1):