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ID: ALA1986342
Max Phase: Preclinical
Molecular Formula: C10H6O6
Molecular Weight: 222.15
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C1C=C(O)c2c(O)cc(O)c(O)c2C1=O
Standard InChI: InChI=1S/C10H6O6/c11-3-1-5(13)9(15)8-7(3)4(12)2-6(14)10(8)16/h1-2,11-13,15H
Standard InChI Key: PEEIVTDTCNXCLB-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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ALPG Tchem Alkaline phosphatase placental-like (1197 Activities)
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ALPI Tchem Intestinal alkaline phosphatase (724 Activities)
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ALPL Tchem Alkaline phosphatase, tissue-nonspecific isozyme (1551 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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POLK Tbio DNA polymerase kappa (8653 Activities)
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SMAD3 Tchem Mothers against decapentaplegic homolog 3 (68039 Activities)
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GLS Tchem Glutaminase kidney isoform, mitochondrial (16997 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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TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)
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PLCG1 Tchem Phospholipase C-gamma-1 (184 Activities)
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PLCB3 Tbio Phospholipase C-beta-3 (157 Activities)
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PLK1 Tchem Serine/threonine-protein kinase PLK1 (28605 Activities)
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RAPGEF3 Tchem Rap guanine nucleotide exchange factor 3 (15528 Activities)
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Associated Targets(non-human)
mex-5 Zinc finger protein mex-5 (1676 Activities)
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pos-1 Cytoplasmic zinc-finger protein (1690 Activities)
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Large T antigen (1457 Activities)
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Iap Intestinal alkaline phosphatase (419 Activities)
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Phosphoglycerate kinase, glycosomal (2184 Activities)
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PGKC Phosphoglycerate kinase (480 Activities)
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ALB Serum albumin (1163 Activities)
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Molecule Features
| Natural Product: Yes | 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: 222.15 | Molecular Weight (Monoisotopic): 222.0164 | AlogP: 0.47 | #Rotatable Bonds: 0 |
| Polar Surface Area: 115.06 | Molecular Species: ACID | HBA: 6 | HBD: 4 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.59 | CX Basic pKa: | CX LogP: 1.19 | CX LogD: -1.35 |
| Aromatic Rings: 1 | Heavy Atoms: 16 | QED Weighted: 0.29 | Np Likeness Score: 2.00 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):