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ID: ALA1455258
Max Phase: Preclinical
Molecular Formula: C18H22N2O3S2
Molecular Weight: 378.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1CCN(S(=O)(=O)c2ccc(NC(=O)Cc3cccs3)cc2)CC1
Standard InChI: InChI=1S/C18H22N2O3S2/c1-14-8-10-20(11-9-14)25(22,23)17-6-4-15(5-7-17)19-18(21)13-16-3-2-12-24-16/h2-7,12,14H,8-11,13H2,1H3,(H,19,21)
Standard InChI Key: HCUOZUMKKMMKNK-UHFFFAOYSA-N
Associated Targets(Human)
ESR2 Tclin Estrogen receptor beta (9272 Activities)
MAPT Tclin Microtubule-associated protein tau (95507 Activities)
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ESR1 Tclin Estrogen receptor alpha (17718 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 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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NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 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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ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 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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CTDSP1 Tchem Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 (1031 Activities)
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POLK Tbio DNA polymerase kappa (8653 Activities)
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HNF4A Tchem Hepatocyte nuclear factor 4-alpha (301 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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PLIN1 Tbio Perilipin-1 (234 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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PTH1R Tclin Parathyroid hormone receptor (47172 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)
FTL Ferritin light chain (43324 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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pfk 6-phospho-1-fructokinase (7870 Activities)
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TIM10 Mitochondrial import inner membrane translocase subunit TIM10 (1435 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: 378.52 | Molecular Weight (Monoisotopic): 378.1072 | AlogP: 3.35 | #Rotatable Bonds: 5 |
| Polar Surface Area: 66.48 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 13.11 | CX Basic pKa: | CX LogP: 3.15 | CX LogD: 3.15 |
| Aromatic Rings: 2 | Heavy Atoms: 25 | QED Weighted: 0.87 | Np Likeness Score: -2.52 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):