Identification
- Generic Name
- ({[(3E)-2'-Oxo-2',7'-dihydro-2,3'-biindol-3(7H)-ylidene]amino}oxy)acetic acid
- DrugBank Accession Number
- DB07949
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
Structure for ({[(3E)-2'-Oxo-2',7'-dihydro-2,3'-biindol-3(7H)-ylidene]amino}oxy)acetic acid (DB07949)
- Weight
- Average: 335.3135
Monoisotopic: 335.090605919 - Chemical Formula
- C18H13N3O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning modelswith evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets.- Contraindications & Blackbox Warnings
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Not Available
- Mechanism of action
Target Actions Organism UGlycogen phosphorylase, muscle form 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.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 indoles and derivatives. These are organic compounds containing an indole, which is a bicyclic ring system made up of a six-membered benzene ring fused to a five-membered nitrogen-containing pyrrole ring.
- Kingdom
- Organic compounds
- Super Class
- Organoheterocyclic compounds
- Class
- Indoles and derivatives
- Sub Class
- Not Available
- Direct Parent
- Indoles and derivatives
- Alternative Parents
- Pyrrolines / Oxime ethers / N-acylimines / Ketimines / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Azacyclic compounds / Organopnictogen compounds / Organic oxides show 2 more
- Substituents
- Aliphatic heteropolycyclic compound / Azacycle / Carbonyl group / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative / Imine / Indole or derivatives / Ketimine / Monocarboxylic acid or derivatives show 11 more
- Molecular Framework
- Aliphatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- BFQRPTKOSYMPOL-LALPNIDTSA-N
- InChI
- InChI=1S/C18H13N3O4/c22-14(23)9-25-21-16-11-6-2-4-8-13(11)19-17(16)15-10-5-1-3-7-12(10)20-18(15)24/h1-6H,7-9H2,(H,22,23)/b17-15-,21-16+
- IUPAC Name
- 2-({[(Z,3E)-2'-oxo-3,7-dihydro-2'H,7'H-[2,3'-biindolyliden]-3-ylidene]amino}oxy)acetic acid
- SMILES
- OC(=O)CO\N=C1/C2=CC=CCC2=N/C/1=C1\C(=O)N=C2CC=CC=C12
References
- General References
- Not Available
- External Links
- PubChem Compound
- 11840955
- PubChem Substance
- 99444420
- ChemSpider
- 10015460
- ZINC
- ZINC000095920659
- PDBe Ligand
- IAA
- PDB Entries
- 1z62
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 0.0442 mg/mL ALOGPS logP 2.6 ALOGPS logP 0.96 Chemaxon logS -3.9 ALOGPS pKa (Strongest Acidic) 3.47 Chemaxon pKa (Strongest Basic) 1.97 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 100.68 Å2 Chemaxon Rotatable Bond Count 3 Chemaxon Refractivity 94.04 m3·mol-1 Chemaxon Polarizability 34.43 Å3 Chemaxon Number of Rings 4 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter Yes Chemaxon Veber's Rule No Chemaxon MDDR-like Rule No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9818 Blood Brain Barrier + 0.6119 Caco-2 permeable - 0.6094 P-glycoprotein substrate Non-substrate 0.5435 P-glycoprotein inhibitor I Non-inhibitor 0.63 P-glycoprotein inhibitor II Non-inhibitor 0.6773 Renal organic cation transporter Non-inhibitor 0.802 CYP450 2C9 substrate Non-substrate 0.8209 CYP450 2D6 substrate Non-substrate 0.829 CYP450 3A4 substrate Substrate 0.6465 CYP450 1A2 substrate Non-inhibitor 0.507 CYP450 2C9 inhibitor Non-inhibitor 0.581 CYP450 2D6 inhibitor Non-inhibitor 0.8847 CYP450 2C19 inhibitor Non-inhibitor 0.5469 CYP450 3A4 inhibitor Non-inhibitor 0.764 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.5085 Ames test Non AMES toxic 0.5343 Carcinogenicity Non-carcinogens 0.8338 Biodegradation Not ready biodegradable 0.9825 Rat acute toxicity 2.4272 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.995 hERG inhibition (predictor II) Non-inhibitor 0.9032
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS Not Available Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
Targets
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- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Pyridoxal phosphate binding
- Specific Function
- Phosphorylase is an important allosteric enzyme in carbohydrate metabolism. Enzymes from different sources differ in their regulatory mechanisms and in their natural substrates. However, all known ...
- Gene Name
- PYGM
- Uniprot ID
- P11217
- Uniprot Name
- Glycogen phosphorylase, muscle form
- Molecular Weight
- 97091.265 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 21:27 / Updated at June 24, 2020 01:34