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ID: ALA3800474
Max Phase: Preclinical
Molecular Formula: C16H12N4O5S
Molecular Weight: 372.36
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nnc(SCc3cc([N+](=O)[O-])cc([N+](=O)[O-])c3)o2)cc1
Standard InChI: InChI=1S/C16H12N4O5S/c1-10-2-4-12(5-3-10)15-17-18-16(25-15)26-9-11-6-13(19(21)22)8-14(7-11)20(23)24/h2-8H,9H2,1H3
Standard InChI Key: LQJAWVKCQZFPKN-UHFFFAOYSA-N
Associated Targets(Human)
HeLa 62764 Activities
Hepatocyte 2737 Activities
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HepG2 196354 Activities
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Liver microsome 8277 Activities
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Associated Targets(non-human)
Mycobacterium tuberculosis 203094 Activities
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Mycobacterium avium 4587 Activities
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Mycobacterium kansasii 6484 Activities
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Salmonella typhimurium 15756 Activities
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Candida albicans 78123 Activities
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Candida tropicalis 8381 Activities
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Pichia kudriavzevii 7448 Activities
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Nakaseomyces glabratus 9108 Activities
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Trichosporon asahii 679 Activities
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Aspergillus fumigatus 16427 Activities
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Trichophyton mentagrophytes 4846 Activities
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Staphylococcus aureus 210822 Activities
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Staphylococcus epidermidis 22802 Activities
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Enterococcus faecalis 29875 Activities
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Escherichia coli 133304 Activities
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Klebsiella pneumoniae 43867 Activities
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Pseudomonas aeruginosa 123386 Activities
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FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase 13 Activities
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Lichtheimia corymbifera 940 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
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Properties
| Molecular Weight: 372.36 | Molecular Weight (Monoisotopic): 372.0528 | AlogP: 4.15 | #Rotatable Bonds: 6 |
| Polar Surface Area: 125.20 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 9 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.36 | Np Likeness Score: -1.93 |
References
| 1. Karabanovich G, Zemanová J, Smutný T, Székely R, Šarkan M, Centárová I, Vocat A, Pávková I, Čonka P, Němeček J, Stolaříková J, Vejsová M, Vávrová K, Klimešová V, Hrabálek A, Pávek P, Cole ST, Mikušová K, Roh J.. (2016) Development of 3,5-Dinitrobenzylsulfanyl-1,3,4-oxadiazoles and Thiadiazoles as Selective Antitubercular Agents Active Against Replicating and Nonreplicating Mycobacterium tuberculosis., 59 (6): [PMID:26948407] [10.1021/acs.jmedchem.5b00608] |
Source
Source(1):