NAV

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

Identification

Generic Name
4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
DrugBank Accession Number
DB07097
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Similar Structures
Weight
Average: 470.155
Monoisotopic: 467.968417746
Chemical Formula
C18H18Br2N2O3
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
Phenylpropanes / Resorcinols / P-bromophenols / O-bromophenols / Benzoyl derivatives / Bromobenzenes / Aryl bromides / Carboxylic acids and derivatives / Organopnictogen compounds / Organooxygen compounds
show 4 more
Substituents
2-bromophenol / 2-halophenol / 4-bromophenol / 4-halophenol / Aromatic homomonocyclic compound / Aryl bromide / Aryl halide / Benzoic acid or derivatives / Benzoyl / Bromobenzene
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
FVJUELRQTOWYRY-ZVBGSRNCSA-N
InChI
InChI=1S/C18H18Br2N2O3/c1-18(2,3)12-6-4-10(5-7-12)17(25)22-21-9-11-8-13(19)16(24)14(20)15(11)23/h4-9,23-24H,1-3H3,(H,22,25)/b21-9+
IUPAC Name
4-tert-butyl-N'-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
SMILES
CC(C)(C)C1=CC=C(C=C1)C(=O)N\N=C\C1=CC(Br)=C(O)C(Br)=C1O

References

General References
Not Available
PubChem Compound
46937049
PubChem Substance
99443568
ChemSpider
24705667
BindingDB
31934
ChEMBL
CHEMBL492320
ZINC
ZINC000040952223
PDBe Ligand
4BB
PDB Entries
3dp3

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 Solubility0.00228 mg/mLALOGPS
logP5.7ALOGPS
logP5.44Chemaxon
logS-5.3ALOGPS
pKa (Strongest Acidic)6.44Chemaxon
pKa (Strongest Basic)0.38Chemaxon
Physiological Charge-1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area81.92 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity106.11 m3·mol-1Chemaxon
Polarizability41.48 Å3Chemaxon
Number of Rings2Chemaxon
Bioavailability1Chemaxon
Rule of FiveNoChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.977
Blood Brain Barrier+0.6912
Caco-2 permeable+0.517
P-glycoprotein substrateNon-substrate0.6034
P-glycoprotein inhibitor INon-inhibitor0.7403
P-glycoprotein inhibitor IINon-inhibitor0.8907
Renal organic cation transporterNon-inhibitor0.8852
CYP450 2C9 substrateNon-substrate0.7226
CYP450 2D6 substrateNon-substrate0.8129
CYP450 3A4 substrateSubstrate0.5531
CYP450 1A2 substrateInhibitor0.6755
CYP450 2C9 inhibitorInhibitor0.6056
CYP450 2D6 inhibitorNon-inhibitor0.7929
CYP450 2C19 inhibitorInhibitor0.5801
CYP450 3A4 inhibitorNon-inhibitor0.7476
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8381
Ames testNon AMES toxic0.7114
CarcinogenicityCarcinogens 0.5426
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4012 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9945
hERG inhibition (predictor II)Non-inhibitor0.8638
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-MSsplash10-08fs-3901100000-c33249614872fa82daab
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-08fr-0900100000-a834d5e17c49021606b1
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-016r-0652900000-c29ec2dc5865042ac36d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900000000-ced0b8de75031af9dd12
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00os-4952300000-38b91b7e86b78b351d2d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-1900100000-443e94fc10c95036ce95
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-9000000000-d0088392cc9b5d6ef57b
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]-180.47925
predicted
DeepCCS 1.0 (2019)
[M+H]+182.83725
predicted
DeepCCS 1.0 (2019)
[M+Na]+189.7675
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