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ID: ALA4102014
Max Phase: Preclinical
Molecular Formula: C15H9ClN4O5S
Molecular Weight: 392.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cc(-c2nnc(SCc3ccccc3Cl)o2)cc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C15H9ClN4O5S/c16-13-4-2-1-3-9(13)8-26-15-18-17-14(25-15)10-5-11(19(21)22)7-12(6-10)20(23)24/h1-7H,8H2
Standard InChI Key: FYGBVKUZYWSJKU-UHFFFAOYSA-N
Associated Targets(Human)
Huh-7 12904 Activities
A-431 6446 Activities
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HepG2 196354 Activities
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Associated Targets(non-human)
Mycobacterium kansasii 6484 Activities
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Mycobacterium avium 4587 Activities
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Mycobacterium tuberculosis 203094 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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Lichtheimia corymbifera 940 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 sp. 726 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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MDCK 10148 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
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Mechanisms of Action
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Properties
| Molecular Weight: 392.78 | Molecular Weight (Monoisotopic): 391.9982 | AlogP: 4.50 | #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: 4.40 | CX LogD: 4.40 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.34 | Np Likeness Score: -2.04 |
References
| 1. Karabanovich G, Němeček J, Valášková L, Carazo A, Konečná K, Stolaříková J, Hrabálek A, Pavliš O, Pávek P, Vávrová K, Roh J, Klimešová V.. (2017) S-substituted 3,5-dinitrophenyl 1,3,4-oxadiazole-2-thiols and tetrazole-5-thiols as highly efficient antitubercular agents., 126 [PMID:27907875] [10.1016/j.ejmech.2016.11.041] |
Source
Source(1):