Evans blue

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
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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
KEGG Compound
C19422
ChemSpider
10481903
RxNav
4191
ChEMBL
CHEMBL1200712
Wikipedia
Evans_Blue_(dye)

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount
1RecruitingDiagnosticPositron Emission Tomography1
1Unknown StatusDiagnosticArteriovenous Malformations / Hemangiomas / Lymphedema / Neoplasms Lymph Nodes1

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
PropertyValueSource
Water Solubility0.00519 mg/mLALOGPS
logP1.44ALOGPS
logP-2.7Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)-3.2Chemaxon
pKa (Strongest Basic)-1.9Chemaxon
Physiological Charge-4Chemaxon
Hydrogen Acceptor Count20Chemaxon
Hydrogen Donor Count4Chemaxon
Polar Surface Area370.74 Å2Chemaxon
Rotatable Bond Count9Chemaxon
Refractivity237.52 m3·mol-1Chemaxon
Polarizability85.14 Å3Chemaxon
Number of Rings6Chemaxon
Bioavailability0Chemaxon
Rule of FiveNoChemaxon
Ghose FilterNoChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleYesChemaxon
Predicted ADMET Features
Not Available

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-0bt9-0000000009-a1434a96adf7cfec9ce2
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-265.37894
predicted
DeepCCS 1.0 (2019)
[M+H]+267.37387
predicted
DeepCCS 1.0 (2019)
[M+Na]+273.637
predicted
DeepCCS 1.0 (2019)

Drug created at November 30, 2015 19:10 / Updated at March 28, 2024 06:03