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ID: ALA1605033
Max Phase: Preclinical
Molecular Formula: C15H12O4S
Molecular Weight: 288.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Oc1ccc2c(c1)OCO2)c1cc2c(s1)CCC2
Standard InChI: InChI=1S/C15H12O4S/c16-15(14-6-9-2-1-3-13(9)20-14)19-10-4-5-11-12(7-10)18-8-17-11/h4-7H,1-3,8H2
Standard InChI Key: MNCNCHAFAWQBGS-UHFFFAOYSA-N
Associated Targets(Human)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 Activities)
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KDM4E Tchem Lysine-specific demethylase 4D-like (40243 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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ESR2 Tclin Estrogen receptor beta (9272 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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ATM Tchem Serine-protein kinase ATM (4198 Activities)
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POLB Tchem DNA polymerase beta (23632 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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RUNX1 Tbio Runt-related transcription factor 1/Core-binding factor subunit beta (7867 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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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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PIP4K2A Tbio Phosphatidylinositol-5-phosphate 4-kinase type-2 alpha (1501 Activities)
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Associated Targets(non-human)
Luciferin 4-monooxygenase (66902 Activities)
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FTL Ferritin light chain (43324 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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lef Anthrax lethal factor (7585 Activities)
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pfk 6-phospho-1-fructokinase (7870 Activities)
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Hsf1 Heat shock factor protein 1 (5445 Activities)
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Plasmodium falciparum (966862 Activities)
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Phosphoglycerate kinase, glycosomal (2184 Activities)
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PGKC Phosphoglycerate kinase (480 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 |
|---|
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: 288.32 | Molecular Weight (Monoisotopic): 288.0456 | AlogP: 3.18 | #Rotatable Bonds: 2 |
| Polar Surface Area: 44.76 | Molecular Species: | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.31 | CX LogD: 4.31 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.63 | Np Likeness Score: -1.16 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):