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ID: ALA2270952
Max Phase: Preclinical
Molecular Formula: C22H26ClN5O4S2
Molecular Weight: 524.07
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cc(Cc2nnc(Nc3ccc(Cl)cc3)s2)c(S(=O)(=O)N2CCN(C)CC2)cc1OC
Standard InChI: InChI=1S/C22H26ClN5O4S2/c1-27-8-10-28(11-9-27)34(29,30)20-14-19(32-3)18(31-2)12-15(20)13-21-25-26-22(33-21)24-17-6-4-16(23)5-7-17/h4-7,12,14H,8-11,13H2,1-3H3,(H,24,26)
Standard InChI Key: WBLFGBPRPRMMDM-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: 524.07 | Molecular Weight (Monoisotopic): 523.1115 | AlogP: 3.48 | #Rotatable Bonds: 8 |
| Polar Surface Area: 96.89 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 9 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 10.45 | CX Basic pKa: 5.99 | CX LogP: 3.02 | CX LogD: 3.00 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.48 | Np Likeness Score: -1.83 |
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):