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

Identification

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Name
N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide
Accession Number
DB06949
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: 464.107
Monoisotopic: 461.921467554
Chemical Formula
C18H12Br2N2O3
InChI Key
LVLHTGJPIBVDTM-ZVBGSRNCSA-N
InChI
InChI=1S/C18H12Br2N2O3/c19-14-8-13(16(23)15(20)17(14)24)9-21-22-18(25)12-6-5-10-3-1-2-4-11(10)7-12/h1-9,23-24H,(H,22,25)/b21-9+
IUPAC Name
N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide
SMILES
OC1=C(Br)C=C(\C=N\NC(=O)C2=CC=C3C=CC=CC3=C2)C(O)=C1Br

Pharmacology

Indication
Not Available
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
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
46937037
PubChem Substance
99443420
ChemSpider
24705308
BindingDB
31930
ChEMBL
CHEMBL492513
HET
2BC
PDB Entries
3dp0

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 Solubility0.00463 mg/mLALOGPS
logP5.32ALOGPS
logP4.88ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)6.44ChemAxon
pKa (Strongest Basic)0.33ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area81.92 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity103.89 m3·mol-1ChemAxon
Polarizability39.33 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9874
Blood Brain Barrier+0.8607
Caco-2 permeable+0.5064
P-glycoprotein substrateNon-substrate0.7121
P-glycoprotein inhibitor INon-inhibitor0.8681
P-glycoprotein inhibitor IINon-inhibitor0.9035
Renal organic cation transporterNon-inhibitor0.8564
CYP450 2C9 substrateNon-substrate0.7743
CYP450 2D6 substrateNon-substrate0.8187
CYP450 3A4 substrateNon-substrate0.5722
CYP450 1A2 substrateInhibitor0.9267
CYP450 2C9 inhibitorInhibitor0.5577
CYP450 2D6 inhibitorNon-inhibitor0.6389
CYP450 2C19 inhibitorInhibitor0.5412
CYP450 3A4 inhibitorNon-inhibitor0.6503
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8014
Ames testAMES toxic0.6335
CarcinogenicityNon-carcinogens0.6517
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4085 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9786
hERG inhibition (predictor II)Non-inhibitor0.8363
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 naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Naphthalenes
Sub Class
Naphthalenecarboxylic acids and derivatives
Direct Parent
Naphthalenecarboxamides
Alternative Parents
Resorcinols / P-bromophenols / O-bromophenols / Bromobenzenes / Aryl bromides / Carboxylic acids and derivatives / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds / Organobromides
show 2 more
Substituents
2-naphthalenecarboxamide / Resorcinol / 4-bromophenol / 4-halophenol / 2-halophenol / 2-bromophenol / Bromobenzene / Halobenzene / Phenol / Aryl bromide
show 13 more
Molecular Framework
Aromatic homopolycyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:17 / Updated on November 02, 2019 02:03