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ID: ALA1405739
Max Phase: Preclinical
Molecular Formula: C11H8N4O2S
Molecular Weight: 260.28
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)Cn1c2ccccc2c2nnc(S)nc21
Standard InChI: InChI=1S/C11H8N4O2S/c16-8(17)5-15-7-4-2-1-3-6(7)9-10(15)12-11(18)14-13-9/h1-4H,5H2,(H,16,17)(H,12,14,18)
Standard InChI Key: LCMDWJXBUZDEKA-UHFFFAOYSA-N
Associated Targets(Human)
Lysine-specific demethylase 4A 52245 Activities
Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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Bromodomain adjacent to zinc finger domain protein 2B 56204 Activities
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Regulator of G-protein signaling 4 13867 Activities
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DNA polymerase iota 116820 Activities
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Polyadenylate-binding protein 1 2615 Activities
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Glycoprotein hormones alpha chain 29278 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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Rap guanine nucleotide exchange factor 3 15528 Activities
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Aldose reductase 1404 Activities
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Aldo-keto reductase family 1 member B10 300 Activities
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Associated Targets(non-human)
4'-phosphopantetheinyl transferase ffp 24982 Activities
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Putative fructose-1,6-bisphosphate aldolase 15559 Activities
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6-phospho-1-fructokinase 7870 Activities
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Plasmodium falciparum 966862 Activities
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Thioredoxin reductase 1, cytoplasmic 45279 Activities
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Putative uncharacterized protein 6616 Activities
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Aldose reductase-related protein 1 30 Activities
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Aldose reductase 4007 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: 260.28 | Molecular Weight (Monoisotopic): 260.0368 | AlogP: 1.35 | #Rotatable Bonds: 2 |
| Polar Surface Area: 80.90 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.72 | CX Basic pKa: 1.48 | CX LogP: 1.41 | CX LogD: -1.89 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.68 | Np Likeness Score: -1.31 |
References
| 1. PubChem BioAssay data set, |
| 2. Stefek M, Soltesova Prnova M, Majekova M, Rechlin C, Heine A, Klebe G.. (2015) Identification of novel aldose reductase inhibitors based on carboxymethylated mercaptotriazinoindole scaffold., 58 (6): [PMID:25695864] [10.1021/jm5015814] |
| 3. Hlaváč M, Kováčiková L, Prnová MŠ, Šramel P, Addová G, Májeková M, Hanquet G, Boháč A, Štefek M.. (2020) Development of Novel Oxotriazinoindole Inhibitors of Aldose Reductase: Isosteric Sulfur/Oxygen Replacement in the Thioxotriazinoindole Cemtirestat Markedly Improved Inhibition Selectivity., 63 (1): [PMID:31820975] [10.1021/acs.jmedchem.9b01747] |
Source
Source(2):