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ID: ALA1700268
Max Phase: Preclinical
Molecular Formula: C29H33NO11
Molecular Weight: 571.58
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1cccc2c1C(=O)c1c(O)c3c(c(O)c1C2=O)CC(O)(C(=O)CO)CC3OC1CC(N(C)C)C(O)C(C)O1
Standard InChI: InChI=1S/C29H33NO11/c1-12-24(33)15(30(2)3)8-19(40-12)41-17-10-29(38,18(32)11-31)9-14-21(17)28(37)23-22(26(14)35)25(34)13-6-5-7-16(39-4)20(13)27(23)36/h5-7,12,15,17,19,24,31,33,35,37-38H,8-11H2,1-4H3
Standard InChI Key: DJEFXYVVRUAFEB-UHFFFAOYSA-N
Associated Targets(Human)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
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TSG101 Tbio Tumor susceptibility gene 101 protein (2874 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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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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HepG2 (196354 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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HSP90AA1 Tchem Heat shock protein HSP 90-alpha (4115 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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PIN1 Tchem Peptidyl-prolyl cis-trans isomerase NIMA-interacting 1 (36611 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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S100A4 Tchem Protein S100-A4 (87 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
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PAX8 Tchem Paired box protein Pax-8 (1910 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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BLM Tchem Bloom syndrome protein (4248 Activities)
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Associated Targets(non-human)
HSP90 (947 Activities)
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vpr Aberrant vpr protein (14595 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: 571.58 | Molecular Weight (Monoisotopic): 571.2054 | AlogP: 0.60 | #Rotatable Bonds: 6 |
| Polar Surface Area: 183.29 | Molecular Species: NEUTRAL | HBA: 12 | HBD: 5 |
| #RO5 Violations: 2 | HBA (Lipinski): 12 | HBD (Lipinski): 5 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 8.02 | CX Basic pKa: 7.52 | CX LogP: 1.87 | CX LogD: 1.77 |
| Aromatic Rings: 2 | Heavy Atoms: 41 | QED Weighted: 0.26 | Np Likeness Score: 1.64 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):