NAV

2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID

Identification

Generic Name
2-((4'-HYDROXYNAPHTHYL)-AZO)BENZOIC ACID
DrugBank Accession Number
DB08252
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 292.2888
Monoisotopic: 292.08479226
Chemical Formula
C17H12N2O3
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 naphthols and derivatives. These are naphthalene derivatives carrying one or more hydroxyl (-OH) groups at any ring position.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Naphthols and derivatives
Direct Parent
Naphthols and derivatives
Alternative Parents
Benzoic acids / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Azo compounds / Propargyl-type 1,3-dipolar organic compounds / Monocarboxylic acids and derivatives / Carboxylic acids / Organopnictogen compounds / Organooxygen compounds / Organic oxides
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Substituents
1-hydroxy-2-unsubstituted benzenoid / 1-naphthol / Aromatic homopolycyclic compound / Azo compound / Benzoic acid / Benzoic acid or derivatives / Benzoyl / Carboxylic acid / Carboxylic acid derivative / Hydrocarbon derivative
show 10 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SXAUIPSOPPASFY-VHEBQXMUSA-N
InChI
InChI=1S/C17H12N2O3/c20-16-10-9-15(11-5-1-2-6-12(11)16)19-18-14-8-4-3-7-13(14)17(21)22/h1-10,20H,(H,21,22)/b19-18+
IUPAC Name
2-[(1E)-2-(4-hydroxynaphthalen-1-yl)diazen-1-yl]benzoic acid
SMILES
OC(=O)C1=CC=CC=C1\N=N\C1=C2C=CC=CC2=C(O)C=C1

References

General References
Not Available
PubChem Compound
5326800
PubChem Substance
99444723
ChemSpider
13755948
ZINC
ZINC000004954387
PDBe Ligand
NAB
PDB Entries
1srj

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 Solubility0.0125 mg/mLALOGPS
logP4.69ALOGPS
logP4.72Chemaxon
logS-4.4ALOGPS
pKa (Strongest Acidic)3.36Chemaxon
pKa (Strongest Basic)-0.18Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area82.25 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity86.06 m3·mol-1Chemaxon
Polarizability30.21 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.992
Blood Brain Barrier+0.5812
Caco-2 permeable+0.5154
P-glycoprotein substrateNon-substrate0.7466
P-glycoprotein inhibitor INon-inhibitor0.7701
P-glycoprotein inhibitor IINon-inhibitor0.9236
Renal organic cation transporterNon-inhibitor0.8681
CYP450 2C9 substrateNon-substrate0.7701
CYP450 2D6 substrateNon-substrate0.8385
CYP450 3A4 substrateNon-substrate0.6328
CYP450 1A2 substrateInhibitor0.8262
CYP450 2C9 inhibitorInhibitor0.5731
CYP450 2D6 inhibitorNon-inhibitor0.8546
CYP450 2C19 inhibitorNon-inhibitor0.7041
CYP450 3A4 inhibitorNon-inhibitor0.8056
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6683
Ames testAMES toxic0.6865
CarcinogenicityNon-carcinogens0.6014
BiodegradationNot ready biodegradable0.9656
Rat acute toxicity2.0261 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9365
hERG inhibition (predictor II)Non-inhibitor0.8896
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-MSsplash10-01ot-0290000000-650b29aff5296dcb8962
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-004l-0090000000-7185271618c6d6243da7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0090000000-b3b681375f437219b8f8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0090000000-96885f7efac47202f31a
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0005-0790000000-d461c6ec52e7878825a8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-052b-0890000000-7fc50ee0cce5b473f4dc
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-014j-2970000000-9e3ba505d60825c409a1
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]-166.15681
predicted
DeepCCS 1.0 (2019)
[M+H]+168.51482
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.11185
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 21:30 / Updated at June 12, 2020 16:52