4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL

Identification

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Name
4-CHLORO-6-(4-PIPERAZIN-1-YL-1H-PYRAZOL-5-YL)BENZENE-1,3-DIOL
Accession Number
DB07100
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: 294.737
Monoisotopic: 294.088353451
Chemical Formula
C13H15ClN4O2
InChI Key
RFPHEBUOQYYPDO-UHFFFAOYSA-N
InChI
InChI=1S/C13H15ClN4O2/c14-9-5-8(11(19)6-12(9)20)13-10(7-16-17-13)18-3-1-15-2-4-18/h5-7,15,19-20H,1-4H2,(H,16,17)
IUPAC Name
4-chloro-6-[4-(piperazin-1-yl)-1H-pyrazol-5-yl]benzene-1,3-diol
SMILES
OC1=CC(O)=C(Cl)C=C1C1=C(C=NN1)N1CCNCC1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHeat shock protein HSP 90-alphaNot AvailableHumans
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
9796161
PubChem Substance
99443571
ChemSpider
20136269
BindingDB
50182715
ChEMBL
CHEMBL380888
ZINC
ZINC000003820735
HET
4BH
PDB Entries
2ccs

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 Solubility0.82 mg/mLALOGPS
logP1.44ALOGPS
logP0.43ChemAxon
logS-2.6ALOGPS
pKa (Strongest Acidic)7.94ChemAxon
pKa (Strongest Basic)8.76ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area84.41 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity78.71 m3·mol-1ChemAxon
Polarizability29.22 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.993
Blood Brain Barrier+0.6389
Caco-2 permeable-0.6289
P-glycoprotein substrateSubstrate0.5773
P-glycoprotein inhibitor INon-inhibitor0.7789
P-glycoprotein inhibitor IIInhibitor0.6158
Renal organic cation transporterInhibitor0.5172
CYP450 2C9 substrateNon-substrate0.8274
CYP450 2D6 substrateNon-substrate0.7687
CYP450 3A4 substrateNon-substrate0.5337
CYP450 1A2 substrateInhibitor0.5326
CYP450 2C9 inhibitorNon-inhibitor0.5193
CYP450 2D6 inhibitorNon-inhibitor0.7795
CYP450 2C19 inhibitorNon-inhibitor0.5104
CYP450 3A4 inhibitorNon-inhibitor0.7968
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7754
Ames testNon AMES toxic0.5
CarcinogenicityNon-carcinogens0.7036
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6627 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.7828
hERG inhibition (predictor II)Inhibitor0.6292
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 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 n-arylpiperazines. These are organic compounds containing a piperazine ring where the nitrogen ring atom carries an aryl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazinanes
Sub Class
Piperazines
Direct Parent
N-arylpiperazines
Alternative Parents
Phenylpyrazoles / Resorcinols / P-chlorophenols / O-chlorophenols / Dialkylarylamines / Chlorobenzenes / 1-hydroxy-2-unsubstituted benzenoids / Aryl chlorides / Heteroaromatic compounds / Dialkylamines
show 5 more
Substituents
N-arylpiperazine / Phenylpyrazole / 4-halophenol / 2-halophenol / 2-chlorophenol / 4-chlorophenol / Resorcinol / Tertiary aliphatic/aromatic amine / Dialkylarylamine / Chlorobenzene
show 24 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Tpr domain binding
Specific Function
Molecular chaperone that promotes the maturation, structural maintenance and proper regulation of specific target proteins involved for instance in cell cycle control and signal transduction. Under...
Gene Name
HSP90AA1
Uniprot ID
P07900
Uniprot Name
Heat shock protein HSP 90-alpha
Molecular Weight
84659.015 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 15:18 / Updated on February 06, 2020 12:26