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ID: ALA256097
Max Phase: Preclinical
Molecular Formula: C24H19N3O5S
Molecular Weight: 461.50
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1NC(=O)CN1C(=O)S/C(=C\c2cccn2-c2cccc(C(=O)O)c2)C1=O
Standard InChI: InChI=1S/C24H19N3O5S/c1-15-6-2-3-10-19(15)25-21(28)14-27-22(29)20(33-24(27)32)13-18-9-5-11-26(18)17-8-4-7-16(12-17)23(30)31/h2-13H,14H2,1H3,(H,25,28)(H,30,31)/b20-13-
Standard InChI Key: RATSDBSYQJWTGX-MOSHPQCFSA-N
Associated Targets(Human)
PTPN22 Tchem Hematopoietic cell protein-tyrosine phosphatase 70Z-PEP (1215 Activities)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 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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ALDH1A1 Tchem Aldehyde dehydrogenase 1A1 (77053 Activities)
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L3MBTL1 Tchem Lethal(3)malignant brain tumor-like protein 1 (14536 Activities)
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HPGD Tchem 15-hydroxyprostaglandin dehydrogenase [NAD+] (24926 Activities)
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KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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TSG101 Tbio Tumor susceptibility gene 101 protein (2874 Activities)
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BAZ2B Tchem Bromodomain adjacent to zinc finger domain protein 2B (56204 Activities)
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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 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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CTDSP1 Tchem Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (1031 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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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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NFE2L2 Tchem Keap1/Nrf2 (1722 Activities)
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KEAP1 Tclin Kelch-like ECH-associated protein 1 (1736 Activities)
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Associated Targets(non-human)
mex-5 Zinc finger protein mex-5 (1676 Activities)
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pos-1 Cytoplasmic zinc-finger protein (1690 Activities)
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Plasmodium falciparum (966862 Activities)
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Keap1 Kelch-like ECH-associated protein 1 (45 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: 461.50 | Molecular Weight (Monoisotopic): 461.1045 | AlogP: 4.16 | #Rotatable Bonds: 6 |
| Polar Surface Area: 108.71 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.97 | CX Basic pKa: | CX LogP: 4.04 | CX LogD: 0.86 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.53 | Np Likeness Score: -2.09 |
References
| 1. Xie Y, Liu Y, Gong G, Rinderspacher A, Deng SX, Smith DH, Toebben U, Tzilianos E, Branden L, Vidović D, Chung C, Schürer S, Tautz L, Landry DW.. (2008) Discovery of a novel submicromolar inhibitor of the lymphoid specific tyrosine phosphatase., 18 (9): [PMID:18434147] [10.1016/j.bmcl.2008.03.079] |
| 2. PubChem BioAssay data set, |
| 3. Zhuang C, Narayanapillai S, Zhang W, Sham YY, Xing C.. (2014) Rapid identification of Keap1-Nrf2 small-molecule inhibitors through structure-based virtual screening and hit-based substructure search., 57 (3): [PMID:24417449] [10.1021/jm4017174] |
| 4. Tran KT, Pallesen JS, Solbak SMØ, Narayanan D, Baig A, Zang J, Aguayo-Orozco A, Carmona RMC, Garcia AD, Bach A.. (2019) A Comparative Assessment Study of Known Small-Molecule Keap1-Nrf2 Protein-Protein Interaction Inhibitors: Chemical Synthesis, Binding Properties, and Cellular Activity., 62 (17): [PMID:31411465] [10.1021/acs.jmedchem.9b00723] |
Source
Source(2):