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Identification
Name4-HYDROXY-N'-(4-ISOPROPYLBENZYL)BENZOHYDRAZIDE
Accession NumberDB06884
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 284.3529
Monoisotopic: 284.152477894
Chemical FormulaC17H20N2O2
InChI KeyInChIKey=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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as aromatic monoterpenoids. These are monoterpenoids containing at least one aromatic ring.
KingdomOrganic compounds
Super ClassLipids and lipid-like molecules
ClassPrenol lipids
Sub ClassMonoterpenoids
Direct ParentAromatic monoterpenoids
Alternative Parents
Substituents
  • Monocyclic monoterpenoid
  • Aromatic monoterpenoid
  • P-cymene
  • Phenylpropane
  • Cumene
  • Benzoic acid or derivatives
  • Benzamide
  • Phenylmethylamine
  • Benzylamine
  • Benzoyl
  • Phenol
  • Benzenoid
  • Monocyclic benzene moiety
  • Carboxylic acid hydrazide
  • Carboxamide group
  • Carboxylic acid derivative
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Aromatic homomonocyclic compound
Molecular FrameworkAromatic homomonocyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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 elements (By similarity). Induces the expression of PERM1 in the skeletal muscle.
Gene Name:
ESRRG
Uniprot ID:
P62508
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 clock gene expression: stimulates transcription of ARNTL/BMAL1, CLOCK and CRY1 by acting as a coactivator for RORA and RORC.
Gene Name:
NRIP1
Uniprot ID:
P48552
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 ]
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Drug created on September 15, 2010 15:17 / Updated on September 16, 2013 18:04