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ID: ALA606914
Max Phase: Preclinical
Molecular Formula: C25H27N3O4S2
Molecular Weight: 497.64
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\S/C(=N\c3nc(C45CC6CC(CC(C6)C4)C5)cs3)NC2=O)cc(OC)c1O
Standard InChI: InChI=1S/C25H27N3O4S2/c1-31-17-6-13(7-18(32-2)21(17)29)8-19-22(30)27-24(34-19)28-23-26-20(12-33-23)25-9-14-3-15(10-25)5-16(4-14)11-25/h6-8,12,14-16,29H,3-5,9-11H2,1-2H3,(H,26,27,28,30)/b19-8-
Standard InChI Key: XABMQLCZOSQQOW-UWVJOHFNSA-N
Associated Targets(non-human)
Fulvia fulva 138 Activities
Aspergillus flavus 8875 Activities
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Aspergillus versicolor 452 Activities
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Aspergillus niger 16508 Activities
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Aspergillus fumigatus 16427 Activities
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Trichoderma viride 1263 Activities
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Penicillium ochrochloron 549 Activities
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Talaromyces funiculosus 619 Activities
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Bacillus cereus 7522 Activities
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Micrococcus flavus 568 Activities
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Staphylococcus aureus 210822 Activities
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Escherichia coli 133304 Activities
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Pseudomonas aeruginosa 123386 Activities
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Proteus mirabilis 3894 Activities
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Salmonella typhimurium 15756 Activities
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Listeria monocytogenes 2626 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: 497.64 | Molecular Weight (Monoisotopic): 497.1443 | AlogP: 5.23 | #Rotatable Bonds: 5 |
| Polar Surface Area: 93.04 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 9.18 | CX Basic pKa: | CX LogP: 5.37 | CX LogD: 5.36 |
| Aromatic Rings: 2 | Heavy Atoms: 34 | QED Weighted: 0.55 | Np Likeness Score: -0.73 |
References
| 1. Omar K, Geronikaki A, Zoumpoulakis P, Camoutsis C, Soković M, Cirić A, Glamoclija J.. (2010) Novel 4-thiazolidinone derivatives as potential antifungal and antibacterial drugs., 18 (1): [PMID:19914077] [10.1016/j.bmc.2009.10.041] |
Source
Source(1):