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ID: ALA3194855
Max Phase: Preclinical
Molecular Formula: C8H8N4O2S
Molecular Weight: 224.25
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: NC(=S)N/N=C/c1ccccc1[N+](=O)[O-]
Standard InChI: InChI=1S/C8H8N4O2S/c9-8(15)11-10-5-6-3-1-2-4-7(6)12(13)14/h1-5H,(H3,9,11,15)/b10-5+
Standard InChI Key: JPGHPSUGYJSANW-BJMVGYQFSA-N
Associated Targets(Human)
Aldehyde dehydrogenase 1A1 77053 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Lysosomal alpha-glucosidase 35701 Activities
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Nuclear factor erythroid 2-related factor 2 95332 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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Muscleblind-like protein 1 34431 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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HERG 29587 Activities
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Cytochrome P450 1A2 26471 Activities
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Cytochrome P450 2C9 32119 Activities
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Cytochrome P450 2C19 29246 Activities
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Cytochrome P450 2D6 33882 Activities
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Cytochrome P450 3A4 53859 Activities
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Serine/threonine-protein kinase Aurora-B 6805 Activities
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A549 127892 Activities
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WI-38 2654 Activities
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786-0 47912 Activities
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THP-1 11052 Activities
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U2OS 164939 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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Plasmodium falciparum 966862 Activities
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Trypanosoma brucei 78846 Activities
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Trypanosoma cruzi 99888 Activities
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Leishmania infantum 5912 Activities
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Pteridine reductase, putative 125 Activities
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Pteridine reductase 1 345 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: 224.25 | Molecular Weight (Monoisotopic): 224.0368 | AlogP: 0.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 93.55 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.70 | CX Basic pKa: 0.68 | CX LogP: 1.61 | CX LogD: 1.61 |
| Aromatic Rings: 1 | Heavy Atoms: 15 | QED Weighted: 0.34 | Np Likeness Score: -2.43 |
References
| 1. PubChem BioAssay data set, |
| 2. Linciano P, Moraes CB, Alcantara LM, Franco CH, Pascoalino B, Freitas-Junior LH, Macedo S, Santarem N, Cordeiro-da-Silva A, Gul S, Witt G, Kuzikov M, Ellinger B, Ferrari S, Luciani R, Quotadamo A, Costantino L, Costi MP.. (2018) Aryl thiosemicarbazones for the treatment of trypanosomatidic infections., 146 [PMID:29407968] [10.1016/j.ejmech.2018.01.043] |
Source
Source(2):