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ID: ALA1328519
Max Phase: Preclinical
Molecular Formula: C24H25N3O5S
Molecular Weight: 467.55
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(N2CSC3=C(C#N)C(c4cc(OC)ccc4OC)CC(=O)N3C2)c(OC)c1
Standard InChI: InChI=1S/C24H25N3O5S/c1-29-15-6-8-21(31-3)18(9-15)17-11-23(28)27-13-26(14-33-24(27)19(17)12-25)20-7-5-16(30-2)10-22(20)32-4/h5-10,17H,11,13-14H2,1-4H3
Standard InChI Key: YLLLUOOYAYWNBV-UHFFFAOYSA-N
Associated Targets(Human)
RECQL Tbio ATP-dependent DNA helicase Q1 (5575 Activities)
HSD17B10 Tchem Endoplasmic reticulum-associated amyloid beta-peptide-binding protein (20669 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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ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)
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ALOX12 Tchem Arachidonate 12-lipoxygenase (3262 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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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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VDR Tclin Vitamin D receptor (26531 Activities)
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KPNB1 Tbio Importin subunit beta-1/Snurportin-1 (25097 Activities)
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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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RAN Tchem GTP-binding nuclear protein Ran/Importin subunit beta-1/Snurportin-1 (21853 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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GMNN Tbio Geminin (128009 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 Activities)
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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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SNCA Tchem Alpha-synuclein (10960 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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Associated Targets(non-human)
Rorc Nuclear receptor ROR-gamma (89407 Activities)
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TGR Thioredoxin glutathione reductase (28579 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 Activities)
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NS1 Nonstructural protein 1 (33327 Activities)
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fba Putative fructose-1,6-bisphosphate aldolase (15559 Activities)
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ampC Beta-lactamase AmpC (62480 Activities)
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Large T antigen (1457 Activities)
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Plasmodium falciparum (966862 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Luciferin 4-monooxygenase (66902 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: 467.55 | Molecular Weight (Monoisotopic): 467.1515 | AlogP: 3.94 | #Rotatable Bonds: 6 |
| Polar Surface Area: 84.26 | Molecular Species: NEUTRAL | HBA: 8 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 3.22 | CX LogD: 3.22 |
| Aromatic Rings: 2 | Heavy Atoms: 33 | QED Weighted: 0.63 | Np Likeness Score: -1.06 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
Source
Source(1):