4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE

Identification

Name
4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE
Accession Number
DB06884
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: 284.3529
Monoisotopic: 284.152477894
Chemical Formula
C17H20N2O2
InChI Key
MFDXHRPPSJRQFX-UHFFFAOYSA-N
InChI
InChI=1S/C17H20N2O2/c1-12(2)14-5-3-13(4-6-14)11-18-19-17(21)15-7-9-16(20)10-8-15/h3-10,12,18,20H,11H2,1-2H3,(H,19,21)
IUPAC Name
4-hydroxy-N'-{[4-(propan-2-yl)phenyl]methyl}benzohydrazide
SMILES
CC(C)C1=CC=C(CNNC(=O)C2=CC=C(O)C=C2)C=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UEstrogen-related receptor gammaNot AvailableHuman
UNuclear receptor-interacting protein 1Not AvailableHuman
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
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
9549223
PubChem Substance
99443355
ChemSpider
7828143
HET
1BA
PDB Entries
2gpp

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 Solubility0.0169 mg/mLALOGPS
logP2.48ALOGPS
logP3.42ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)8.4ChemAxon
pKa (Strongest Basic)3.51ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area61.36 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity94.73 m3·mol-1ChemAxon
Polarizability32.42 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8363
Caco-2 permeable+0.5272
P-glycoprotein substrateNon-substrate0.5453
P-glycoprotein inhibitor INon-inhibitor0.8332
P-glycoprotein inhibitor IINon-inhibitor0.8952
Renal organic cation transporterNon-inhibitor0.8252
CYP450 2C9 substrateNon-substrate0.7554
CYP450 2D6 substrateNon-substrate0.6683
CYP450 3A4 substrateSubstrate0.5206
CYP450 1A2 substrateNon-inhibitor0.5
CYP450 2C9 inhibitorNon-inhibitor0.87
CYP450 2D6 inhibitorNon-inhibitor0.8398
CYP450 2C19 inhibitorNon-inhibitor0.5
CYP450 3A4 inhibitorNon-inhibitor0.6509
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6901
Ames testAMES toxic0.5354
CarcinogenicityCarcinogens 0.5439
BiodegradationNot ready biodegradable0.9782
Rat acute toxicity2.2687 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9603
hERG inhibition (predictor II)Non-inhibitor0.8205
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 aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
Kingdom
Organic compounds
Super Class
Lipids and lipid-like molecules
Class
Prenol lipids
Sub Class
Monoterpenoids
Direct Parent
Aromatic monoterpenoids
Alternative Parents
Monocyclic monoterpenoids / Phenylpropanes / Cumenes / Benzoic acids and derivatives / Benzoyl derivatives / 1-hydroxy-2-unsubstituted benzenoids / Carboxylic acid hydrazides / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds
show 2 more
Substituents
P-cymene / Aromatic monoterpenoid / Monocyclic monoterpenoid / Benzoic acid or derivatives / Phenylpropane / Cumene / Benzoyl / 1-hydroxy-2-unsubstituted benzenoid / Phenol / Monocyclic benzene moiety
show 11 more
Molecular Framework
Aromatic homomonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Zinc ion binding
Specific Function
Orphan receptor that acts as transcription activator in the absence of bound ligand. Binds specifically to an estrogen response element and activates reporter genes controlled by estrogen response ...
Gene Name
ESRRG
Uniprot ID
P62508
Uniprot Name
Estrogen-related receptor gamma
Molecular Weight
51305.485 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Transcription corepressor activity
Specific Function
Modulates transcriptional activation by steroid receptors such as NR3C1, NR3C2 and ESR1. Also modulates transcriptional repression by nuclear hormone receptors. Positive regulator of the circadian ...
Gene Name
NRIP1
Uniprot ID
P48552
Uniprot Name
Nuclear receptor-interacting protein 1
Molecular Weight
126940.855 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 09, 2017 03:57