(E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE

Identification

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Name
(E)-3,4-DIHYDROXY-N'-[(2-METHOXYNAPHTHALEN-1-YL)METHYLENE]BENZOHYDRAZIDE
Accession Number
DB08034
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 336.3413
Monoisotopic: 336.11100701
Chemical Formula
C19H16N2O4
InChI Key
TVOPERZEGKBKAY-RGVLZGJSSA-N
InChI
InChI=1S/C19H16N2O4/c1-25-18-9-7-12-4-2-3-5-14(12)15(18)11-20-21-19(24)13-6-8-16(22)17(23)10-13/h2-11,22-23H,1H3,(H,21,24)/b20-11+
IUPAC Name
3,4-dihydroxy-N'-[(1E)-(2-methoxynaphthalen-1-yl)methylidene]benzohydrazide
SMILES
COC1=C(\C=N\NC(=O)C2=CC(O)=C(O)C=C2)C2=CC=CC=C2C=C1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UGag-Pol polyproteinNot 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
Toxicity
Not Available
Affected organisms
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

References

General References
Not Available
External Links
PubChem Compound
9562794
PubChem Substance
99444505
ChemSpider
7838983
BindingDB
33953
HET
K05
PDB Entries
2i5j

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0136 mg/mLALOGPS
logP3.96ALOGPS
logP3.19ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)8.33ChemAxon
pKa (Strongest Basic)0.89ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area91.15 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity95.11 m3·mol-1ChemAxon
Polarizability35.06 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9215
Blood Brain Barrier-0.6495
Caco-2 permeable-0.5502
P-glycoprotein substrateNon-substrate0.5261
P-glycoprotein inhibitor INon-inhibitor0.8341
P-glycoprotein inhibitor IINon-inhibitor0.8969
Renal organic cation transporterNon-inhibitor0.8871
CYP450 2C9 substrateNon-substrate0.7056
CYP450 2D6 substrateNon-substrate0.7916
CYP450 3A4 substrateSubstrate0.5386
CYP450 1A2 substrateInhibitor0.8009
CYP450 2C9 inhibitorNon-inhibitor0.6533
CYP450 2D6 inhibitorNon-inhibitor0.928
CYP450 2C19 inhibitorNon-inhibitor0.6
CYP450 3A4 inhibitorInhibitor0.5527
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.512
Ames testAMES toxic0.8287
CarcinogenicityNon-carcinogens0.7971
BiodegradationNot ready biodegradable0.995
Rat acute toxicity2.2049 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9868
hERG inhibition (predictor II)Non-inhibitor0.693
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 MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as naphthalenes. These are compounds containing a naphthalene moiety, which consists of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Not Available
Direct Parent
Naphthalenes
Alternative Parents
Benzoic acids and derivatives / Catechols / Benzoyl derivatives / Anisoles / Alkyl aryl ethers / 1-hydroxy-4-unsubstituted benzenoids / 1-hydroxy-2-unsubstituted benzenoids / Carboxylic acids and derivatives / Organopnictogen compounds / Organonitrogen compounds
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Substituents
Naphthalene / Benzoic acid or derivatives / Anisole / Benzoyl / Catechol / Alkyl aryl ether / 1-hydroxy-4-unsubstituted benzenoid / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Monocyclic benzene moiety
show 10 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Not Available
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Gag-Pol polyprotein: Mediates, with Gag polyrotein, the essential events in virion assembly, including binding the plasma membrane, making the protein-protein interactions necessary to create spher...
Gene Name
gag-pol
Uniprot ID
P03366
Uniprot Name
Gag-Pol polyprotein
Molecular Weight
163287.51 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. [PubMed:10592235]

Drug created on September 15, 2010 15:27 / Updated on September 02, 2019 18:45