2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID
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Identification
- Generic Name
- 2,2'-{[9-(HYDROXYIMINO)-9H-FLUORENE-2,7-DIYL]BIS(OXY)}DIACETIC ACID
- DrugBank Accession Number
- DB07034
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 343.2876
Monoisotopic: 343.069201775 - Chemical Formula
- C17H13NO7
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase Chk1 Not Available Humans - Absorption
Not Available
- Volume of distribution
Not Available
- Protein binding
Not Available
- Metabolism
- Not Available
- Route of elimination
Not Available
- Half-life
Not Available
- Clearance
Not Available
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as fluorenes. These are compounds containing a fluorene moiety, which consists of two benzene rings connected through either a cyclopentane, cyclopentene, or cyclopenta-1,3-diene.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Fluorenes
- Sub Class
- Not Available
- Direct Parent
- Fluorenes
- Alternative Parents
- Phenoxyacetic acid derivatives / Alkyl aryl ethers / Dicarboxylic acids and derivatives / Ketoximes / Carboxylic acids / Organopnictogen compounds / Organic oxides / Hydrocarbon derivatives / Carbonyl compounds
- Substituents
- Alkyl aryl ether / Aromatic homopolycyclic compound / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Dicarboxylic acid or derivatives / Ether / Fluorene / Hydrocarbon derivative / Ketoxime
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VOKATEXROYSXDW-UHFFFAOYSA-N
- InChI
- InChI=1S/C17H13NO7/c19-15(20)7-24-9-1-3-11-12-4-2-10(25-8-16(21)22)6-14(12)17(18-23)13(11)5-9/h1-6,23H,7-8H2,(H,19,20)(H,21,22)
- IUPAC Name
- 2-{[7-(carboxymethoxy)-9-(hydroxyimino)-9H-fluoren-2-yl]oxy}acetic acid
- SMILES
- ON=C1C2=CC(OCC(O)=O)=CC=C2C2=C1C=C(OCC(O)=O)C=C2
References
- General References
- Not Available
- External Links
- PubChem Compound
- 3506204
- PubChem Substance
- 99443505
- ChemSpider
- 2746071
- ZINC
- ZINC000000243912
- PDBe Ligand
- 3A3
- PDB Entries
- 2cgu
Clinical Trials
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Solid
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.0829 mg/mL ALOGPS logP 1.47 ALOGPS logP 1.57 Chemaxon logS -3.6 ALOGPS pKa (Strongest Acidic) 2.96 Chemaxon pKa (Strongest Basic) 1.56 Chemaxon Physiological Charge -3 Chemaxon Hydrogen Acceptor Count 8 Chemaxon Hydrogen Donor Count 3 Chemaxon Polar Surface Area 125.65 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 84.63 m3·mol-1 Chemaxon Polarizability 34.2 Å3 Chemaxon Number of Rings 3 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.8477 Blood Brain Barrier + 0.8201 Caco-2 permeable - 0.6491 P-glycoprotein substrate Non-substrate 0.5985 P-glycoprotein inhibitor I Non-inhibitor 0.6953 P-glycoprotein inhibitor II Non-inhibitor 0.7899 Renal organic cation transporter Non-inhibitor 0.8133 CYP450 2C9 substrate Non-substrate 0.7855 CYP450 2D6 substrate Non-substrate 0.828 CYP450 3A4 substrate Non-substrate 0.5339 CYP450 1A2 substrate Inhibitor 0.5635 CYP450 2C9 inhibitor Non-inhibitor 0.639 CYP450 2D6 inhibitor Non-inhibitor 0.8725 CYP450 2C19 inhibitor Non-inhibitor 0.6505 CYP450 3A4 inhibitor Non-inhibitor 0.7814 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6829 Ames test AMES toxic 0.5618 Carcinogenicity Non-carcinogens 0.7712 Biodegradation Not ready biodegradable 0.8309 Rat acute toxicity 2.4544 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9776 hERG inhibition (predictor II) Non-inhibitor 0.681
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-053u-1093000000-a498086efc3e27b314c1 Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-2b0dc4177fa0ec979093 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0029000000-c9a8a233e0c9b01fe37e Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-056r-0019000000-0b6f5aee5edc7af940ad Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0059000000-e57e10604e631989e51a Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0lz9-0091000000-262eaecaf44ba2c8f770 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-01ri-3190000000-83a0caa72c4039384122 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 165.55446 predictedDeepCCS 1.0 (2019) [M+H]+ 167.91246 predictedDeepCCS 1.0 (2019) [M+Na]+ 174.51607 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerine/threonine-protein kinase Chk1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also nega...
- Gene Name
- CHEK1
- Uniprot ID
- O14757
- Uniprot Name
- Serine/threonine-protein kinase Chk1
- Molecular Weight
- 54433.115 Da
References
- Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. [Article]
Drug created at September 15, 2010 21:18 / Updated at June 12, 2020 16:52