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ID: ALA1483080
Max Phase: Preclinical
Molecular Formula: C13H9N3O2S
Molecular Weight: 271.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=S)NC(=O)C1=Cc1cc2ccccc2[nH]1
Standard InChI: InChI=1S/C13H9N3O2S/c17-11-9(12(18)16-13(19)15-11)6-8-5-7-3-1-2-4-10(7)14-8/h1-6,14H,(H2,15,16,17,18,19)
Standard InChI Key: JZALJKMCUUXBKR-UHFFFAOYSA-N
Associated Targets(Human)
Histone-lysine N-methyltransferase MLL 17327 Activities
Menin/Histone-lysine N-methyltransferase MLL 48157 Activities
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Cathepsin L 3852 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone acetyltransferase GCN5 14285 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Chromobox protein homolog 1 92434 Activities
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DNA polymerase iota 116820 Activities
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DNA polymerase eta 21678 Activities
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HepG2 196354 Activities
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Mothers against decapentaplegic homolog 3 68039 Activities
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HEK293 82097 Activities
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DNA dC->dU-editing enzyme APOBEC-3F 14861 Activities
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Geminin 128009 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Transcriptional regulator ERG 5589 Activities
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NAD-dependent deacetylase sirtuin 2 3979 Activities
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NAD-dependent deacetylase sirtuin 1 3505 Activities
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Tyrosyl-DNA phosphodiesterase 1 345557 Activities
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Isocitrate dehydrogenase [NADP] cytoplasmic 40980 Activities
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Ubiquitin carboxyl-terminal hydrolase 1 22556 Activities
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Parathyroid hormone receptor 47172 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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NAD-dependent deacetylase sirtuin 3 1285 Activities
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Associated Targets(non-human)
Nuclear receptor ROR-gamma 89407 Activities
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Thioredoxin glutathione reductase 28579 Activities
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Beta-lactamase AmpC 62480 Activities
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M18 aspartyl aminopeptidase 242 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Luciferin 4-monooxygenase 66902 Activities
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Multidrug resistance protein CDR1 48 Activities
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Schistosoma mansoni 6170 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: 271.30 | Molecular Weight (Monoisotopic): 271.0415 | AlogP: 1.08 | #Rotatable Bonds: 1 |
| Polar Surface Area: 73.99 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.43 | CX Basic pKa: | CX LogP: 1.69 | CX LogD: 1.41 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.41 | Np Likeness Score: -0.80 |
References
| 1. PubChem BioAssay data set, |
| 2. Blum CA, Ellis JL, Loh C, Ng PY, Perni RB, Stein RL.. (2011) SIRT1 modulation as a novel approach to the treatment of diseases of aging., 54 (2): [PMID:21080630] [10.1021/jm100861p] |
| 3. Jones P. (2012) Development of second generation epigenetic agents, 3 (2): [10.1039/C1MD00199J] |
| 4. Hailu GS, Robaa D, Forgione M, Sippl W, Rotili D, Mai A.. (2017) Lysine Deacetylase Inhibitors in Parasites: Past, Present, and Future Perspectives., 60 (12): [PMID:28241112] [10.1021/acs.jmedchem.6b01595] |
| 5. Wang Y, He J, Liao M, Hu M, Li W, Ouyang H, Wang X, Ye T, Zhang Y, Ouyang L.. (2019) An overview of Sirtuins as potential therapeutic target: Structure, function and modulators., 161 [PMID:30342425] [10.1016/j.ejmech.2018.10.028] |
Source
Source(2):