NAV

N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide

Identification

Generic Name
N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide
DrugBank Accession Number
DB06978
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 444.075
Monoisotopic: 441.916382176
Chemical Formula
C15H12Br2N2O4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
U3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZNot AvailableHelicobacter pylori
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 benzoic acids and derivatives. These are organic compounds containing a carboxylic acid substituent attached to a benzene ring.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Benzoic acids and derivatives
Direct Parent
Benzoic acids and derivatives
Alternative Parents
Resorcinols / Phenoxy compounds / P-bromophenols / Anisoles / Benzoyl derivatives / Methoxybenzenes / O-bromophenols / Alkyl aryl ethers / Bromobenzenes / Aryl bromides
show 6 more
Substituents
2-bromophenol / 2-halophenol / 4-bromophenol / 4-halophenol / Alkyl aryl ether / Anisole / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Benzoic acid or derivatives
show 19 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
BMGXNERTVNWBJG-CNHKJKLMSA-N
InChI
InChI=1S/C15H12Br2N2O4/c1-23-10-4-2-8(3-5-10)15(22)19-18-7-9-6-11(16)14(21)12(17)13(9)20/h2-7,20-21H,1H3,(H,19,22)/b18-7+
IUPAC Name
N'-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]-4-methoxybenzohydrazide
SMILES
COC1=CC=C(C=C1)C(=O)N\N=C\C1=CC(Br)=C(O)C(Br)=C1O

References

General References
Not Available
PubChem Compound
16475583
PubChem Substance
99443449
ChemSpider
21824324
BindingDB
31931
ChEMBL
CHEMBL492514
ZINC
ZINC000009190152
PDBe Ligand
2RB
PDB Entries
3dp1

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 Solubility0.0251 mg/mLALOGPS
logP4.38ALOGPS
logP3.74Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)6.44Chemaxon
pKa (Strongest Basic)0.011Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area91.15 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity93.91 m3·mol-1Chemaxon
Polarizability36.36 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.8685
Blood Brain Barrier+0.7465
Caco-2 permeable-0.5119
P-glycoprotein substrateNon-substrate0.6488
P-glycoprotein inhibitor INon-inhibitor0.8005
P-glycoprotein inhibitor IINon-inhibitor0.8504
Renal organic cation transporterNon-inhibitor0.8311
CYP450 2C9 substrateNon-substrate0.7144
CYP450 2D6 substrateNon-substrate0.8171
CYP450 3A4 substrateNon-substrate0.5275
CYP450 1A2 substrateInhibitor0.8552
CYP450 2C9 inhibitorNon-inhibitor0.6066
CYP450 2D6 inhibitorNon-inhibitor0.8011
CYP450 2C19 inhibitorNon-inhibitor0.6799
CYP450 3A4 inhibitorInhibitor0.6578
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8234
Ames testNon AMES toxic0.5212
CarcinogenicityNon-carcinogens0.6626
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4245 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9801
hERG inhibition (predictor II)Non-inhibitor0.8243
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-MSsplash10-000i-4911100000-2bd376cfbb737272a7d7
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-000i-0900100000-806a31b4e05a3e2bec96
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-052r-0900000000-9d401bbf28deb3a26500
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004u-0940300000-5c3c02cc0d76d5b22de8
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900000000-e9a054d06d019e9551bd
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-056u-9861400000-a6c8e36af41c1f1fd46b
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9010000000-2221dcf1522e22c0a6ee
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]-170.20975
predicted
DeepCCS 1.0 (2019)
[M+H]+172.56775
predicted
DeepCCS 1.0 (2019)
[M+Na]+179.3553
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. 3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ
Kind
Protein
Organism
Helicobacter pylori
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.Involved in unsaturat...
Gene Name
fabZ
Uniprot ID
Q5G940
Uniprot Name
3-hydroxyacyl-[acyl-carrier-protein] dehydratase FabZ
Molecular Weight
18184.08 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 21:18 / Updated at June 12, 2020 16:52