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ID: ALA1736648
Max Phase: Preclinical
Molecular Formula: C15H8N2O6
Molecular Weight: 312.24
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)c1cc(N2C(=O)C=CC2=O)cc(N2C(=O)C=CC2=O)c1
Standard InChI: InChI=1S/C15H8N2O6/c18-11-1-2-12(19)16(11)9-5-8(15(22)23)6-10(7-9)17-13(20)3-4-14(17)21/h1-7H,(H,22,23)
Standard InChI Key: RCBGGBMZYJSLJE-UHFFFAOYSA-N
Associated Targets(Human)
HeLa (62764 Activities)
KDM4A Tchem Lysine-specific demethylase 4A (52245 Activities)
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VDR Tclin Vitamin D receptor (26531 Activities)
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NFE2L2 Tchem Keap1/Nrf2 (1722 Activities)
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G6PD Tchem Glucose-6-phosphate 1-dehydrogenase (778 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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KEAP1 Tclin Kelch-like ECH-associated protein 1 (1736 Activities)
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RACGAP1 Tbio Rac GTPase-activating protein 1 (2057 Activities)
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SUMO1 Tbio Small ubiquitin-related modifier 1 (633 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 Activities)
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WRN Tbio Werner syndrome ATP-dependent helicase (8824 Activities)
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GNAS Tbio Guanine nucleotide-binding protein G(s), subunit alpha (103405 Activities)
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NSD2 Tchem Histone-lysine N-methyltransferase NSD2 (803 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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ELAVL1 Tchem ELAV-like protein 1 (119 Activities)
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Associated Targets(non-human)
G6PD-6PGL Glucose-6-phosphate dehydrogenase-6-phosphogluconolactonase (1761 Activities)
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ORF 73 (309 Activities)
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Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)
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Dengue virus type 2 NS3 protein (2214 Activities)
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Phosphoglycerate kinase, glycosomal (2184 Activities)
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Tb08.30K1.730 Putative uncharacterized protein (6616 Activities)
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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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Escherichia coli (133304 Activities)
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Pseudomonas aeruginosa (123386 Activities)
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Candida albicans (78123 Activities)
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Acinetobacter baumannii (41033 Activities)
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Cryptococcus neoformans (21258 Activities)
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Klebsiella pneumoniae (43867 Activities)
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Staphylococcus aureus (210822 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 |
|---|
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: 312.24 | Molecular Weight (Monoisotopic): 312.0382 | AlogP: 0.24 | #Rotatable Bonds: 3 |
| Polar Surface Area: 112.06 | Molecular Species: ACID | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 3.71 | CX Basic pKa: 0.06 | CX LogP: 0.18 | CX LogD: -3.13 |
| Aromatic Rings: 1 | Heavy Atoms: 23 | QED Weighted: 0.80 | Np Likeness Score: -0.14 |
References
| 1. PubChem BioAssay data set, |
| 2. PubChem BioAssay data set, |
| 3. Johannes Zuegg, Alysha Elliott, Maite Amado, Emma Cowie, Ali Hinton, Geraldine Kaeslin, Angela Kavanagh, Anne Kunert, Gabriell Lowe, Soumya Ramu, Janet Reid, Robin Trauer, Mathilde Desselle, Ruth Neale, Karl Hansford, Mark Blascovich, Matthew Cooper. CO-ADD screening of NIH NCI Diversity Set V, [10.6019/CHEMBL4296182] |
Source
Source(2):