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ID: ALA4250379
Max Phase: Preclinical
Molecular Formula: C22H20Cl2N4OS2
Molecular Weight: 491.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1N/C(=N\c2nnc(C34CC5CC(CC(C5)C3)C4)s2)S/C1=C/c1c(Cl)cccc1Cl
Standard InChI: InChI=1S/C22H20Cl2N4OS2/c23-15-2-1-3-16(24)14(15)7-17-18(29)25-20(30-17)26-21-28-27-19(31-21)22-8-11-4-12(9-22)6-13(5-11)10-22/h1-3,7,11-13H,4-6,8-10H2,(H,25,26,28,29)/b17-7+
Standard InChI Key: PMWQHJANOWEYIP-REZTVBANSA-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: 491.47 | Molecular Weight (Monoisotopic): 490.0456 | AlogP: 6.20 | #Rotatable Bonds: 3 |
| Polar Surface Area: 67.24 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.81 | CX Basic pKa: | CX LogP: 6.31 | CX LogD: 6.31 |
| Aromatic Rings: 2 | Heavy Atoms: 31 | QED Weighted: 0.52 | Np Likeness Score: -1.28 |
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):