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ID: ALA1563898
Max Phase: Preclinical
Molecular Formula: C19H11NO7
Molecular Weight: 365.30
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=c1cc2oc3cc(O)c(O)cc3c(-c3ccccc3[N+](=O)[O-])c-2cc1O
Standard InChI: InChI=1S/C19H11NO7/c21-13-5-10-17(7-15(13)23)27-18-8-16(24)14(22)6-11(18)19(10)9-3-1-2-4-12(9)20(25)26/h1-8,21-23H
Standard InChI Key: ZULBKXYQNMBEJG-UHFFFAOYSA-N
Associated Targets(Human)
USP2 Tbio Ubiquitin carboxyl-terminal hydrolase 2 (8818 Activities)
KMT2A Tchem Histone-lysine N-methyltransferase MLL (17327 Activities)
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microRNA 21 (64692 Activities)
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MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)
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NPC1 Tchem Niemann-Pick C1 protein (18985 Activities)
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|---|
GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)
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BLM Tchem Bloom syndrome protein (4248 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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|---|
NFE2L2 Tchem Nuclear factor erythroid 2-related factor 2 (95332 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
TNNC1 Tclin Troponin, cardiac muscle (276 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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ATAD5 Tbio ATPase family AAA domain-containing protein 5 (122566 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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CBX1 Tbio Chromobox protein homolog 1 (92434 Activities)
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FEN1 Tchem Flap endonuclease 1 (12055 Activities)
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POLI Tchem DNA polymerase iota (116820 Activities)
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POLH Tchem DNA polymerase eta (21678 Activities)
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RGS4 Tchem Regulator of G-protein signaling 4 (13867 Activities)
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POLK Tbio DNA polymerase kappa (8653 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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GLP1R Tclin Glucagon-like peptide 1 receptor (111429 Activities)
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|---|
BRCA1 Tchem Breast cancer type 1 susceptibility protein (15908 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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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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MMP14 Tchem Matrix metalloproteinase 14 (1592 Activities)
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IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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RAPGEF4 Tchem Rap guanine nucleotide exchange factor 4 (11476 Activities)
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USP1 Tchem Ubiquitin carboxyl-terminal hydrolase 1 (22556 Activities)
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PLCG1 Tchem Phospholipase C-gamma-1 (184 Activities)
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CASP7 Tchem Caspase-7 (3146 Activities)
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CASP8 Tchem Caspase-8 (1006 Activities)
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MBNL1 Tbio Muscleblind-like protein 1 (34431 Activities)
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PLCB3 Tbio Phospholipase C-beta-3 (157 Activities)
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CASP3 Tchem Caspase-3 (3632 Activities)
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CASP6 Tchem Caspase-6 (1213 Activities)
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EYA2 Tbio Eyes absent homolog 2 (5884 Activities)
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CASP9 Tchem Caspase-9 (154 Activities)
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APEX1 Tchem DNA-(apurinic or apyrimidinic site) lyase (38016 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
Streptococcus (3973 Activities)
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Streptococcus sp. 'group A' (3417 Activities)
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Rorc Nuclear receptor ROR-gamma (89407 Activities)
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ffp 4'-phosphopantetheinyl transferase ffp (24982 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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NS3 NS3 (1121 Activities)
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ska Streptokinase A (5805 Activities)
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Large T antigen (1457 Activities)
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ATP-dependent molecular chaperone HSP82 (2186 Activities)
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Plasmodium falciparum (966862 Activities)
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Luciferin 4-monooxygenase (66902 Activities)
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Vero (26788 Activities)
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HSP90 (947 Activities)
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Phosphoglycerate kinase, glycosomal (2184 Activities)
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Tb08.30K1.730 Putative uncharacterized protein (6616 Activities)
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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PGKC Phosphoglycerate kinase (480 Activities)
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REL1 RNA-editing ligase 1, mitochondrial (130 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: 365.30 | Molecular Weight (Monoisotopic): 365.0536 | AlogP: 3.59 | #Rotatable Bonds: 2 |
| Polar Surface Area: 134.04 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.03 | CX Basic pKa: | CX LogP: 2.43 | CX LogD: 2.34 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.21 | Np Likeness Score: 0.43 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):