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ID: ALA1374860
Max Phase: Preclinical
Molecular Formula: C14H13NO4S
Molecular Weight: 291.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1=CC(=O)C=C(C)C1=NOS(=O)(=O)c1ccccc1
Standard InChI: InChI=1S/C14H13NO4S/c1-10-8-12(16)9-11(2)14(10)15-19-20(17,18)13-6-4-3-5-7-13/h3-9H,1-2H3
Standard InChI Key: RGAURZDIXRCFMN-UHFFFAOYSA-N
Associated Targets(Human)
MPI Tchem Mannose-6-phosphate isomerase (940 Activities)
microRNA 21 (64692 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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BJ (6930 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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NPSR1 Tchem Neuropeptide S receptor (15785 Activities)
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XBP1 Tchem X-box-binding protein 1 (1001 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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HepG2 (196354 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 Activities)
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HEK293 (82097 Activities)
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GMNN Tbio Geminin (128009 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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CGA Tbio Glycoprotein hormones alpha chain (29278 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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Associated Targets(non-human)
glmU Bifunctional protein glmU (125 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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Impa1 Inositol monophosphatase 1 (16203 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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FTL Ferritin light chain (43324 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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J774.A1 (2436 Activities)
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Ddit3 DNA damage-inducible transcript 3 protein (953 Activities)
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HSP40, subfamily A, putative (505 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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HSP90 (947 Activities)
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SKN7 Transcription factor SKN7 (365 Activities)
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bla(tem-2) Beta Lactamase (819 Activities)
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vpr Aberrant vpr protein (14595 Activities)
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Plasmodium falciparum (966862 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: 291.33 | Molecular Weight (Monoisotopic): 291.0565 | AlogP: 2.22 | #Rotatable Bonds: 3 |
| Polar Surface Area: 72.80 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 0.19 | CX LogP: 3.58 | CX LogD: 3.58 |
| Aromatic Rings: 1 | Heavy Atoms: 20 | QED Weighted: 0.63 | Np Likeness Score: -0.08 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):