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ID: ALA1518767
Max Phase: Preclinical
Molecular Formula: C10H7NO4S
Molecular Weight: 237.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1NC(=O)/C(=C\c2ccc(O)cc2O)S1
Standard InChI: InChI=1S/C10H7NO4S/c12-6-2-1-5(7(13)4-6)3-8-9(14)11-10(15)16-8/h1-4,12-13H,(H,11,14,15)/b8-3+
Standard InChI Key: CPVBTHMWQGHRIR-FPYGCLRLSA-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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microRNA 21 (64692 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)
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POLB Tchem DNA polymerase beta (23632 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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GFER Tchem FAD-linked sulfhydryl oxidase ALR (1466 Activities)
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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 Activities)
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EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLI Tchem DNA polymerase iota (116820 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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RGS4 Tchem Regulator of G-protein signaling 4 (13867 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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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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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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NSD2 Tchem Histone-lysine N-methyltransferase NSD2 (803 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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EYA2 Tbio Eyes absent homolog 2 (5884 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)
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Dyrk1a Dual specificity tyrosine-phosphorylation-regulated kinase 1A (1629 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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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: 237.24 | Molecular Weight (Monoisotopic): 237.0096 | AlogP: 1.42 | #Rotatable Bonds: 1 |
| Polar Surface Area: 86.63 | Molecular Species: ACID | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.20 | CX Basic pKa: | CX LogP: 1.24 | CX LogD: 0.08 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.64 | Np Likeness Score: -0.48 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):