N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE

Identification

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Name
N'-[(1E)-(3,5-DIBROMO-2,4-DIHYDROXYPHENYL)METHYLENE]NICOTINOHYDRAZIDE
Accession Number
DB07445
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: 415.037
Monoisotopic: 412.901066463
Chemical Formula
C13H9Br2N3O3
InChI Key
PYVJEAZDEZTGIS-UBKPWBPPSA-N
InChI
InChI=1S/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/b17-6+
IUPAC Name
N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]pyridine-3-carbohydrazide
SMILES
OC1=C(Br)C=C(\C=N\NC(=O)C2=CN=CC=C2)C(O)=C1Br

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
U3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZNot AvailableHelicobacter pylori (strain ATCC 700392 / 26695)
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
6248837
PubChem Substance
99443916
ChemSpider
17724463
BindingDB
31917
ChEMBL
CHEMBL514988
HET
BDE
PDB Entries
2glp

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 Solubility0.077 mg/mLALOGPS
logP3.42ALOGPS
logP2.68ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)6.44ChemAxon
pKa (Strongest Basic)3.51ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area94.81 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity85.29 m3·mol-1ChemAxon
Polarizability32.61 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.964
Blood Brain Barrier+0.8332
Caco-2 permeable-0.5705
P-glycoprotein substrateNon-substrate0.7567
P-glycoprotein inhibitor INon-inhibitor0.8488
P-glycoprotein inhibitor IINon-inhibitor0.9246
Renal organic cation transporterNon-inhibitor0.8104
CYP450 2C9 substrateNon-substrate0.7961
CYP450 2D6 substrateNon-substrate0.8384
CYP450 3A4 substrateNon-substrate0.5855
CYP450 1A2 substrateInhibitor0.8326
CYP450 2C9 inhibitorNon-inhibitor0.5634
CYP450 2D6 inhibitorNon-inhibitor0.6916
CYP450 2C19 inhibitorNon-inhibitor0.5627
CYP450 3A4 inhibitorNon-inhibitor0.6717
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6779
Ames testNon AMES toxic0.6504
CarcinogenicityNon-carcinogens0.755
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.2046 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.987
hERG inhibition (predictor II)Non-inhibitor0.8401
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-MSNot Available
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 nicotinamides. These are heterocyclic aromatic compounds containing a pyridine ring substituted at position 3 by a carboxamide group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyridines and derivatives
Sub Class
Pyridinecarboxylic acids and derivatives
Direct Parent
Nicotinamides
Alternative Parents
Resorcinols / P-bromophenols / O-bromophenols / Bromobenzenes / Aryl bromides / Heteroaromatic compounds / Carboxylic acids and derivatives / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds
show 4 more
Substituents
Nicotinamide / 4-halophenol / Resorcinol / 4-bromophenol / 2-halophenol / 2-bromophenol / Bromobenzene / Halobenzene / Phenol / Aryl bromide
show 16 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Helicobacter pylori (strain ATCC 700392 / 26695)
Pharmacological action
Unknown
General Function
3-hydroxyoctanoyl-[acyl-carrier-protein] dehydratase activity
Specific Function
Involved in unsaturated fatty acids biosynthesis. Catalyzes the dehydration of short chain beta-hydroxyacyl-ACPs and long chain saturated and unsaturated beta-hydroxyacyl-ACPs.
Gene Name
fabZ
Uniprot ID
O25928
Uniprot Name
3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ
Molecular Weight
18196.17 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 15:21 / Updated on November 02, 2019 02:10