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ID: ALA3145017
Max Phase: Preclinical
Molecular Formula: C18H18N2O5S
Molecular Weight: 374.42
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1c(C)[nH]n(-c2ccc(Oc3ccccc3)c(S(=O)(=O)O)c2)c1=O
Standard InChI: InChI=1S/C18H18N2O5S/c1-3-15-12(2)19-20(18(15)21)13-9-10-16(17(11-13)26(22,23)24)25-14-7-5-4-6-8-14/h4-11,19H,3H2,1-2H3,(H,22,23,24)
Standard InChI Key: JGENNYXJIXQHAT-UHFFFAOYSA-N
Associated Targets(Human)
Endoplasmic reticulum-associated amyloid beta-peptide-binding protein 20669 Activities
Lysine-specific demethylase 4D-like 40243 Activities
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Microtubule-associated protein tau 95507 Activities
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Aldehyde dehydrogenase 1A1 77053 Activities
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Arachidonate 15-lipoxygenase 7108 Activities
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Lethal(3)malignant brain tumor-like protein 1 14536 Activities
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DNA polymerase beta 23632 Activities
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Lysine-specific demethylase 4A 52245 Activities
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Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 93046 Activities
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ATPase family AAA domain-containing protein 5 122566 Activities
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Vitamin D receptor 26531 Activities
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Flap endonuclease 1 12055 Activities
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DNA polymerase iota 116820 Activities
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Carboxy-terminal domain RNA polymerase II polypeptide A small phosphatase 1 1031 Activities
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DNA polymerase eta 21678 Activities
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DNA polymerase kappa 8653 Activities
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HEK293 82097 Activities
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Protein-tyrosine phosphatase 2C 2297 Activities
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Dual specificity protein phosphatase 3 1161 Activities
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Tyrosine-protein phosphatase non-receptor type 5 536 Activities
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Werner syndrome ATP-dependent helicase 8824 Activities
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Guanine nucleotide-binding protein G(s), subunit alpha 103405 Activities
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Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 36611 Activities
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Glycoprotein hormones alpha chain 29278 Activities
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Nuclear receptor ROR-gamma 8495 Activities
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Serine/threonine-protein kinase PLK1 28605 Activities
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DNA-(apurinic or apyrimidinic site) lyase 38016 Activities
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Associated Targets(non-human)
Bifunctional protein glmU 125 Activities
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Cruzipain 33337 Activities
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Nonstructural protein 1 33327 Activities
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Plasmodium falciparum 966862 Activities
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Dengue virus type 2 NS3 protein 2214 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: 374.42 | Molecular Weight (Monoisotopic): 374.0936 | AlogP: 3.08 | #Rotatable Bonds: 5 |
| Polar Surface Area: 101.39 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: -1.97 | CX Basic pKa: 0.86 | CX LogP: 0.95 | CX LogD: 0.10 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.67 | Np Likeness Score: -0.91 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):