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ID: ALA1431810
Max Phase: Preclinical
Molecular Formula: C18H16N2O4S
Molecular Weight: 356.40
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC1(C)OC(c2ccccc2)=C/C(=C/C=C2C(=O)NC(=S)NC2=O)O1
Standard InChI: InChI=1S/C18H16N2O4S/c1-18(2)23-12(10-14(24-18)11-6-4-3-5-7-11)8-9-13-15(21)19-17(25)20-16(13)22/h3-10H,1-2H3,(H2,19,20,21,22,25)/b12-8-
Standard InChI Key: KITMJZYLOXZDLS-WQLSENKSSA-N
Associated Targets(Human)
USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)
MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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LMNA Tbio Prelamin-A/C (36751 Activities)
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THRB Tclin Thyroid hormone receptor beta-1 (7926 Activities)
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RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
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HTT Tchem Huntingtin (19182 Activities)
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KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 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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MAPK1 Tchem MAP kinase ERK2 (25055 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
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GAA Tclin Lysosomal alpha-glucosidase (35701 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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EYA2 Tbio Eyes absent homolog 2 (5884 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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KDM4C Tchem Lysine-specific demethylase 4C (1129 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 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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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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HEK293 (82097 Activities)
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APOBEC3F Tbio DNA dC->dU-editing enzyme APOBEC-3F (14861 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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GMNN Tbio Geminin (128009 Activities)
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ATXN2 Tbio Ataxin-2 (54410 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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ERG Tbio Transcriptional regulator ERG (5589 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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TARDBP Tchem TAR DNA-binding protein 43 (40113 Activities)
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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Associated Targets(non-human)
PYK Pyruvate kinase (6726 Activities)
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luc Luciferase (1637 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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Impa1 Inositol monophosphatase 1 (16203 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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Plasmodium falciparum (966862 Activities)
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mazF mRNA interferase MazF (968 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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Phosphoglycerate kinase, glycosomal (2184 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: 356.40 | Molecular Weight (Monoisotopic): 356.0831 | AlogP: 2.15 | #Rotatable Bonds: 2 |
| Polar Surface Area: 76.66 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.44 | CX Basic pKa: | CX LogP: 1.95 | CX LogD: 1.67 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.48 | Np Likeness Score: -0.03 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):