NAV

2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID

Identification

Generic Name
2-((3',5'-DIMETHYL-4'-HYDROXYPHENYL)AZO)BENZOIC ACID
DrugBank Accession Number
DB07667
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 270.2833
Monoisotopic: 270.100442324
Chemical Formula
C15H14N2O3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UStreptavidinNot AvailableStreptomyces avidinii
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
Not Available
Chemical TaxonomyProvided by Classyfire
Description
This compound belongs to the class of organic compounds known as azobenzenes. These are organonitrogen aromatic compounds that contain a central azo group, where each nitrogen atom is conjugated to a benzene ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azobenzenes
Sub Class
Not Available
Direct Parent
Azobenzenes
Alternative Parents
Benzoic acids / m-Xylenes / Ortho cresols / Benzoyl derivatives / Azo compounds / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organooxygen compounds
show 2 more
Substituents
Aromatic homomonocyclic compound / Azo compound / Azobenzene / Benzenoid / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative
show 14 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
ZMDQWZFZPGJFPM-WUKNDPDISA-N
InChI
InChI=1S/C15H14N2O3/c1-9-7-11(8-10(2)14(9)18)16-17-13-6-4-3-5-12(13)15(19)20/h3-8,18H,1-2H3,(H,19,20)/b17-16+
IUPAC Name
2-[(1E)-2-(4-hydroxy-3,5-dimethylphenyl)diazen-1-yl]benzoic acid
SMILES
CC1=CC(=CC(C)=C1O)\N=N\C1=CC=CC=C1C(O)=O

References

General References
Not Available
PubChem Compound
5326799
PubChem Substance
99444138
ChemSpider
22377034
ZINC
ZINC000005067020
PDBe Ligand
DMB
PDB Entries
1sri

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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
PropertyValueSource
Water Solubility0.0386 mg/mLALOGPS
logP3.87ALOGPS
logP4.76Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)3.36Chemaxon
pKa (Strongest Basic)0.42Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area82.25 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity79.7 m3·mol-1Chemaxon
Polarizability28.63 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.986
Blood Brain Barrier-0.5422
Caco-2 permeable+0.6273
P-glycoprotein substrateNon-substrate0.7366
P-glycoprotein inhibitor INon-inhibitor0.7381
P-glycoprotein inhibitor IINon-inhibitor0.9441
Renal organic cation transporterNon-inhibitor0.872
CYP450 2C9 substrateNon-substrate0.7287
CYP450 2D6 substrateNon-substrate0.8196
CYP450 3A4 substrateNon-substrate0.5917
CYP450 1A2 substrateInhibitor0.6205
CYP450 2C9 inhibitorInhibitor0.5995
CYP450 2D6 inhibitorNon-inhibitor0.9001
CYP450 2C19 inhibitorNon-inhibitor0.7166
CYP450 3A4 inhibitorNon-inhibitor0.6629
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6339
Ames testNon AMES toxic0.6119
CarcinogenicityCarcinogens 0.5516
BiodegradationNot ready biodegradable0.9779
Rat acute toxicity2.0831 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9503
hERG inhibition (predictor II)Non-inhibitor0.8995
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSsplash10-001i-0960000000-bc96bff3171302db0853
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0uk9-0090000000-692b78c45395f5889063
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-99a65c812588d0aa9391
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0fk9-0490000000-78a51bc31427341ab0bc
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-05fr-0930000000-6843e4c6eec3e4629c5c
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0890000000-c57d6a1b6b86fe6dd3da
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-052b-1900000000-1d40c9ccc167e9cd00e6
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-165.22441
predicted
DeepCCS 1.0 (2019)
[M+H]+167.61998
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.64536
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Streptavidin
Kind
Protein
Organism
Streptomyces avidinii
Pharmacological action
Unknown
General Function
Not Available
Specific Function
The biological function of streptavidin is not known. Forms a strong non-covalent specific complex with biotin (one molecule of biotin per subunit of streptavidin).
Gene Name
Not Available
Uniprot ID
P22629
Uniprot Name
Streptavidin
Molecular Weight
18833.61 Da
References
  1. 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 21:24 / Updated at June 12, 2020 16:52