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ID: ALA4240258
Max Phase: Preclinical
Molecular Formula: C24H27N5OS2
Molecular Weight: 465.65
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CN(C)c1ccc(/C=C2/S/C(=N/c3nnc(C45CC6CC(CC(C6)C4)C5)s3)NC2=O)cc1
Standard InChI: InChI=1S/C24H27N5OS2/c1-29(2)18-5-3-14(4-6-18)10-19-20(30)25-22(31-19)26-23-28-27-21(32-23)24-11-15-7-16(12-24)9-17(8-15)13-24/h3-6,10,15-17H,7-9,11-13H2,1-2H3,(H,25,26,28,30)/b19-10+
Standard InChI Key: LZVQWWFKRCNIJW-VXLYETTFSA-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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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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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: 465.65 | Molecular Weight (Monoisotopic): 465.1657 | AlogP: 4.96 | #Rotatable Bonds: 4 |
| Polar Surface Area: 70.48 | 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: 4.55 | CX LogP: 5.21 | CX LogD: 5.20 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.65 | Np Likeness Score: -1.25 |
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):