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ID: ALA1581385
Max Phase: Preclinical
Molecular Formula: C19H20ClN3O5S
Molecular Weight: 338.46
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccc(-c2nc(N3CCOCC3)s[n+]2-c2ccccc2)cc1.[O-][Cl+3]([O-])([O-])[O-]
Standard InChI: InChI=1S/C19H20N3OS.ClHO4/c1-15-7-9-16(10-8-15)18-20-19(21-11-13-23-14-12-21)24-22(18)17-5-3-2-4-6-17;2-1(3,4)5/h2-10H,11-14H2,1H3;(H,2,3,4,5)/q+1;/p-1
Standard InChI Key: CTSJBTMUPNNKAO-UHFFFAOYSA-M
Associated Targets(Human)
microRNA 21 (64692 Activities)
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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H4 (3266 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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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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KAT2A Tchem Histone acetyltransferase GCN5 (14285 Activities)
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TP53 Tchem Cellular tumor antigen p53 (48468 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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VDR Tclin Vitamin D receptor (26531 Activities)
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G6PD Tchem Glucose-6-phosphate 1-dehydrogenase (778 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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HEK293 (82097 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 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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Associated Targets(non-human)
ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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G6PD-6PGL Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (1761 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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clpP ATP-dependent Clp protease proteolytic subunit (20705 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: 338.46 | Molecular Weight (Monoisotopic): 338.1322 | AlogP: 3.23 | #Rotatable Bonds: 3 |
| Polar Surface Area: 29.24 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 1.94 | CX LogD: 1.94 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.69 | Np Likeness Score: -1.04 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):