5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-YL-1H-PYRAZOLE-3-CARBOXAMIDE

Identification

Generic Name
5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-N-ETHYL-4-PIPERAZIN-1-YL-1H-PYRAZOLE-3-CARBOXAMIDE
DrugBank Accession Number
DB06958
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 365.815
Monoisotopic: 365.125467238
Chemical Formula
C16H20ClN5O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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

Adverse Effects
Medicalerrors
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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 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 / 2-heteroaryl carboxamides / Dialkylarylamines / O-chlorophenols / P-chlorophenols / Pyrazole-5-carboxamides / Resorcinols / 1-hydroxy-2-unsubstituted benzenoids / Chlorobenzenes / Aryl chlorides
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Substituents
1-hydroxy-2-unsubstituted benzenoid / 2-chlorophenol / 2-halophenol / 2-heteroaryl carboxamide / 4-chlorophenol / 4-halophenol / Amine / Amino acid or derivatives / Aromatic heteromonocyclic compound / Aryl chloride
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Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
SORAKBHHTGVZCS-UHFFFAOYSA-N
InChI
InChI=1S/C16H20ClN5O3/c1-2-19-16(25)14-15(22-5-3-18-4-6-22)13(20-21-14)9-7-10(17)12(24)8-11(9)23/h7-8,18,23-24H,2-6H2,1H3,(H,19,25)(H,20,21)
IUPAC Name
5-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-(piperazin-1-yl)-1H-pyrazole-3-carboxamide
SMILES
CCNC(=O)C1=NNC(=C1N1CCNCC1)C1=CC(Cl)=C(O)C=C1O

References

General References
Not Available
PubChem Compound
6102788
PubChem Substance
99443429
ChemSpider
20136270
BindingDB
50182714
ChEMBL
CHEMBL207701
ZINC
ZINC000016051872
PDBe Ligand
2E1
PDB Entries
2cct

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 Solubility0.404 mg/mLALOGPS
logP1.45ALOGPS
logP0.27ChemAxon
logS-3ALOGPS
pKa (Strongest Acidic)7.91ChemAxon
pKa (Strongest Basic)8.72ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count5ChemAxon
Polar Surface Area113.51 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity97.06 m3·mol-1ChemAxon
Polarizability37.12 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier-0.8451
Caco-2 permeable-0.6628
P-glycoprotein substrateSubstrate0.7196
P-glycoprotein inhibitor INon-inhibitor0.6074
P-glycoprotein inhibitor IIInhibitor0.5313
Renal organic cation transporterNon-inhibitor0.7404
CYP450 2C9 substrateNon-substrate0.7546
CYP450 2D6 substrateNon-substrate0.8016
CYP450 3A4 substrateSubstrate0.577
CYP450 1A2 substrateNon-inhibitor0.7163
CYP450 2C9 inhibitorInhibitor0.5547
CYP450 2D6 inhibitorNon-inhibitor0.6532
CYP450 2C19 inhibitorNon-inhibitor0.5414
CYP450 3A4 inhibitorNon-inhibitor0.766
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7807
Ames testAMES toxic0.5472
CarcinogenicityNon-carcinogens0.566
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7595 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6147
hERG inhibition (predictor II)Inhibitor0.7776
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

Targets

Drugtargets
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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. [Article]

Drug created on September 15, 2010 21:18 / Updated on June 12, 2020 16:52