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ID: ALA4243226
Max Phase: Preclinical
Molecular Formula: C22H21N5O3S2
Molecular Weight: 467.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1N/C(=N\c2nnc(C34CC5CC(CC(C5)C3)C4)s2)S/C1=C/c1cccc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C22H21N5O3S2/c28-18-17(8-12-2-1-3-16(7-12)27(29)30)31-20(23-18)24-21-26-25-19(32-21)22-9-13-4-14(10-22)6-15(5-13)11-22/h1-3,7-8,13-15H,4-6,9-11H2,(H,23,24,26,28)/b17-8+
Standard InChI Key: ODMXSDHNZUOXDI-CAOOACKPSA-N
Associated Targets(non-human)
Escherichia coli 133304 Activities
Pseudomonas aeruginosa 123386 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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Listeria monocytogenes 2626 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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Bacillus cereus 7522 Activities
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Staphylococcus aureus 210822 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: 467.58 | Molecular Weight (Monoisotopic): 467.1086 | AlogP: 4.81 | #Rotatable Bonds: 4 |
| Polar Surface Area: 110.38 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.61 | CX Basic pKa: | CX LogP: 5.04 | CX LogD: 5.04 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.39 | Np Likeness Score: -1.47 |
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):