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ID: ALA602042
Max Phase: Preclinical
Molecular Formula: C23H22N4O3S2
Molecular Weight: 466.59
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1N/C(=N/c2nc(C34CC5CC(CC(C5)C3)C4)cs2)S/C1=C\c1ccc([N+](=O)[O-])cc1
Standard InChI: InChI=1S/C23H22N4O3S2/c28-20-18(8-13-1-3-17(4-2-13)27(29)30)32-22(25-20)26-21-24-19(12-31-21)23-9-14-5-15(10-23)7-16(6-14)11-23/h1-4,8,12,14-16H,5-7,9-11H2,(H,24,25,26,28)/b18-8-
Standard InChI Key: PHAJATNLKDXOAS-LSCVHKIXSA-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: 466.59 | Molecular Weight (Monoisotopic): 466.1133 | AlogP: 5.41 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.49 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.62 | CX Basic pKa: | CX LogP: 5.93 | CX LogD: 5.93 |
| Aromatic Rings: 2 | Heavy Atoms: 32 | QED Weighted: 0.37 | Np Likeness Score: -1.35 |
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):