Evans blue
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This drug entry is a stub and has not been fully annotated. It is scheduled to be annotated soon.
Identification
- Generic Name
- Evans blue
- DrugBank Accession Number
- DB09361
- Background
Not Available
- Type
- Small Molecule
- Groups
- Investigational
- Structure
- Weight
- Average: 960.79
Monoisotopic: 959.98241129 - Chemical Formula
- C34H24N6Na4O14S4
- Synonyms
- Azovan blue
- Evan's blue
- External IDs
- NSC-8680
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
- Not Available
- 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
- Chemical TaxonomyProvided by Classyfire
- Description
- This compound belongs to the class of organic compounds known as 3,3'-disubstituted benzidines. These are organic compounds containing a benzidine skeleton, which is substituted only at the 3- and 3'-positions.
- Kingdom
- Organic compounds
- Super Class
- Benzenoids
- Class
- Benzene and substituted derivatives
- Sub Class
- Biphenyls and derivatives
- Direct Parent
- 3,3'-disubstituted benzidines
- Alternative Parents
- 1-naphthalene sulfonates / 1-naphthalene sulfonic acids and derivatives / 2-naphthalene sulfonates / 2-naphthalene sulfonic acids and derivatives / Naphthols and derivatives / 1-sulfo,2-unsubstituted aromatic compounds / Toluenes / 1-hydroxy-4-unsubstituted benzenoids / Sulfonyls / Organosulfonic acids show 8 more
- Substituents
- 1-hydroxy-4-unsubstituted benzenoid / 1-naphthalene sulfonate / 1-naphthalene sulfonic acid or derivatives / 1-naphthol / 1-sulfo,2-unsubstituted aromatic compound / 2-naphthalene sulfonate / 2-naphthalene sulfonic acid or derivatives / 3,3'-disubstituted benzidine / Amine / Aromatic homopolycyclic compound show 24 more
- Molecular Framework
- Aromatic homopolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- 45PG892GO1
- CAS number
- 314-13-6
- InChI Key
- ATNOAWAQFYGAOY-GPTZEZBUSA-J
- InChI
- InChI=1S/C34H28N6O14S4.4Na/c1-15-11-17(3-7-21(15)37-39-23-9-5-19-25(55(43,44)45)13-27(57(49,50)51)31(35)29(19)33(23)41)18-4-8-22(16(2)12-18)38-40-24-10-6-20-26(56(46,47)48)14-28(58(52,53)54)32(36)30(20)34(24)42;;;;/h3-14,41-42H,35-36H2,1-2H3,(H,43,44,45)(H,46,47,48)(H,49,50,51)(H,52,53,54);;;;/q;4*+1/p-4/b39-37+,40-38+;;;;
- IUPAC Name
- tetrasodium 8-amino-2-[(E)-2-{4'-[(E)-2-(8-amino-1-oxido-7-sulfo-5-sulfonatonaphthalen-2-yl)diazen-1-yl]-3,3'-dimethyl-[1,1'-biphenyl]-4-yl}diazen-1-yl]-7-sulfo-5-sulfonatonaphthalen-1-olate
- SMILES
- [Na+].[Na+].[Na+].[Na+].CC1=CC(=CC=C1\N=N\C1=C([O-])C2=C(C=C1)C(=CC(=C2N)S(O)(=O)=O)S([O-])(=O)=O)C1=CC=C(\N=N\C2=C([O-])C3=C(C=C2)C(=CC(=C3N)S(O)(=O)=O)S([O-])(=O)=O)C(C)=C1
References
- General References
- Not Available
- External Links
- KEGG Compound
- C19422
- ChemSpider
- 10481903
- 4191
- ChEMBL
- CHEMBL1200712
- Wikipedia
- Evans_Blue_(dye)
Clinical Trials
- Clinical Trials
Phase Status Purpose Conditions Count 1 Recruiting Diagnostic Positron Emission Tomography 1 1 Unknown Status Diagnostic Arteriovenous Malformations / Hemangiomas / Lymphedema / Neoplasms Lymph Nodes 1
Pharmacoeconomics
- Manufacturers
- Not Available
- Packagers
- Not Available
- Dosage Forms
- Not Available
- Prices
- Not Available
- Patents
- Not Available
Properties
- State
- Not Available
- Experimental Properties
- Not Available
- Predicted Properties
Property Value Source Water Solubility 0.00519 mg/mL ALOGPS logP 1.44 ALOGPS logP -2.7 Chemaxon logS -5.3 ALOGPS pKa (Strongest Acidic) -3.2 Chemaxon pKa (Strongest Basic) -1.9 Chemaxon Physiological Charge -4 Chemaxon Hydrogen Acceptor Count 20 Chemaxon Hydrogen Donor Count 4 Chemaxon Polar Surface Area 370.74 Å2 Chemaxon Rotatable Bond Count 9 Chemaxon Refractivity 237.52 m3·mol-1 Chemaxon Polarizability 85.14 Å3 Chemaxon Number of Rings 6 Chemaxon Bioavailability 0 Chemaxon Rule of Five No Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
- Not Available
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted GC-MS Spectrum - GC-MS Predicted GC-MS splash10-0bt9-0000000009-a1434a96adf7cfec9ce2 - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 265.37894 predictedDeepCCS 1.0 (2019) [M+H]+ 267.37387 predictedDeepCCS 1.0 (2019) [M+Na]+ 273.637 predictedDeepCCS 1.0 (2019)
Drug created at November 30, 2015 19:10 / Updated at May 07, 2024 12:50