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ID: ALA4227502
Max Phase: Preclinical
Molecular Formula: C12H17NS3
Molecular Weight: 271.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)C(=S)SSCc1ccccc1
Standard InChI: InChI=1S/C12H17NS3/c1-3-13(4-2)12(14)16-15-10-11-8-6-5-7-9-11/h5-9H,3-4,10H2,1-2H3
Standard InChI Key: LOJROUTWDSGAIU-UHFFFAOYSA-N
Associated Targets(non-human)
Staphylococcus aureus 210822 Activities
Staphylococcus epidermidis 22802 Activities
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Streptococcus pyogenes 16140 Activities
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Streptococcus agalactiae 1777 Activities
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Streptococcus pneumoniae 31063 Activities
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Enterococcus faecium 13803 Activities
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Bacillus anthracis 2936 Activities
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Francisella tularensis 38 Activities
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Yersinia pestis 750 Activities
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Bacillus cereus 7522 Activities
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Corynebacterium striatum 66 Activities
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Listeria monocytogenes 2626 Activities
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Micrococcus luteus 7463 Activities
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Rhodococcus erythropolis 9 Activities
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Acinetobacter baumannii 41033 Activities
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Brucella neotomae 10 Activities
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Burkholderia cepacia 649 Activities
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Burkholderia multivorans 77 Activities
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Citrobacter freundii 1864 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Proteus mirabilis 3894 Activities
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Pseudomonas aeruginosa 123386 Activities
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Salmonella typhi 4293 Activities
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Shigella dysenteriae 933 Activities
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Vibrio cholerae 1211 Activities
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Yersinia enterocolitica 166 Activities
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Yersinia pseudotuberculosis 544 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: 271.48 | Molecular Weight (Monoisotopic): 271.0523 | AlogP: 4.19 | #Rotatable Bonds: 5 |
| Polar Surface Area: 3.24 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 1 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.45 | CX LogD: 4.45 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.58 | Np Likeness Score: -0.93 |
References
| 1. Sheppard JG, Frazier KR, Saralkar P, Hossain MF, Geldenhuys WJ, Long TE.. (2018) Disulfiram-based disulfides as narrow-spectrum antibacterial agents., 28 (8): [PMID:29571571] [10.1016/j.bmcl.2018.03.023] |
Source
Source(1):