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ID: ALA4097436
Max Phase: Preclinical
Molecular Formula: C14H9ClN6O4S
Molecular Weight: 392.78
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=[N+]([O-])c1cc(-n2nnnc2SCc2ccc(Cl)cc2)cc([N+](=O)[O-])c1
Standard InChI: InChI=1S/C14H9ClN6O4S/c15-10-3-1-9(2-4-10)8-26-14-16-17-18-19(14)11-5-12(20(22)23)7-13(6-11)21(24)25/h1-7H,8H2
Standard InChI Key: BHQJXZSFQKLODS-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
| 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: 392.78 | Molecular Weight (Monoisotopic): 392.0095 | AlogP: 3.42 | #Rotatable Bonds: 6 |
| Polar Surface Area: 129.88 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.43 | CX LogD: 4.43 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.35 | Np Likeness Score: -2.53 |
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):