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ID: ALA3194876
Max Phase: Preclinical
Molecular Formula: C13H12N4O3S
Molecular Weight: 304.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Oc1ccc(/C=N/NC(=S)Nc2cccnc2)c(O)c1O
Standard InChI: InChI=1S/C13H12N4O3S/c18-10-4-3-8(11(19)12(10)20)6-15-17-13(21)16-9-2-1-5-14-7-9/h1-7,18-20H,(H2,16,17,21)/b15-6+
Standard InChI Key: HPVIHYSWSXQXDE-GIDUJCDVSA-N
Associated Targets(Human)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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HTT Tchem Huntingtin (19182 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
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MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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HEK293 (82097 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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PLCG1 Tchem Phospholipase C-gamma-1 (184 Activities)
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PLCB3 Tbio Phospholipase C-beta-3 (157 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
glmU Bifunctional protein glmU (125 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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mex-5 Zinc finger protein mex-5 (1676 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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pos-1 Cytoplasmic zinc-finger protein (1690 Activities)
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pfk 6-phospho-1-fructokinase (7870 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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mazF mRNA interferase MazF (968 Activities)
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Dengue virus type 2 NS3 protein (2214 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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Tb08.30K1.730 Putative uncharacterized protein (6616 Activities)
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ALB Serum albumin (1163 Activities)
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tat Human immunodeficiency virus type 1 Tat protein (1183 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: 304.33 | Molecular Weight (Monoisotopic): 304.0630 | AlogP: 1.52 | #Rotatable Bonds: 3 |
| Polar Surface Area: 110.00 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 5 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.54 | CX Basic pKa: 4.42 | CX LogP: 1.78 | CX LogD: 1.75 |
| Aromatic Rings: 2 | Heavy Atoms: 21 | QED Weighted: 0.25 | Np Likeness Score: -1.53 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):