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ID: ALA2270957
Max Phase: Preclinical
Molecular Formula: C20H21F3N4O4S2
Molecular Weight: 502.54
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cc2nnc(Nc3ccc(C(F)(F)F)cc3)s2)c(S(=O)(=O)N(C)C)cc1OC
Standard InChI: InChI=1S/C20H21F3N4O4S2/c1-27(2)33(28,29)17-11-16(31-4)15(30-3)9-12(17)10-18-25-26-19(32-18)24-14-7-5-13(6-8-14)20(21,22)23/h5-9,11H,10H2,1-4H3,(H,24,26)
Standard InChI Key: RPDFLPQFAABIFI-UHFFFAOYSA-N
Associated Targets(non-human)
Fulvia fulva 138 Activities
Aspergillus versicolor 452 Activities
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Aspergillus flavus 8875 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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Listeria monocytogenes 2626 Activities
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Salmonella typhimurium 15756 Activities
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Proteus mirabilis 3894 Activities
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Pseudomonas aeruginosa 123386 Activities
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Escherichia coli 133304 Activities
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Staphylococcus aureus 210822 Activities
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Micrococcus flavus 568 Activities
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Bacillus cereus 7522 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: 502.54 | Molecular Weight (Monoisotopic): 502.0956 | AlogP: 4.16 | #Rotatable Bonds: 8 |
| Polar Surface Area: 93.65 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.57 | CX Basic pKa: 0.60 | CX LogP: 3.45 | CX LogD: 3.45 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.49 | Np Likeness Score: -1.78 |
References
| 1. Camoutsis C, Geronikaki A, Ciric A, Soković M, Zoumpoulakis P, Zervou M.. (2010) Sulfonamide-1,2,4-thiadiazole derivatives as antifungal and antibacterial agents: synthesis, biological evaluation, lipophilicity, and conformational studies., 58 (2): [PMID:20118573] [10.1248/cpb.58.160] |
Source
Source(1):