NAV

4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE

Identification

Generic Name
4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE
DrugBank Accession Number
DB08061
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 261.75
Monoisotopic: 261.103275234
Chemical Formula
C14H16ClN3
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UProthrombinNot 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
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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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
Chlorobenzenes / Aralkylamines / Piperidines / Aryl chlorides / Heteroaromatic compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Organochlorides / Hydrocarbon derivatives
Substituents
Amine / Aralkylamine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Chlorobenzene / Halobenzene / Heteroaromatic compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
monochlorobenzenes, pyrazolylpiperidine (CHEBI:47522)
Affected organisms
Not Available

Chemical Identifiers

UNII
3M2B2SQW0I
CAS number
Not Available
InChI Key
GELALLNTKKLQLM-UHFFFAOYSA-N
InChI
InChI=1S/C14H16ClN3/c15-12-3-1-10(2-4-12)13-9-14(18-17-13)11-5-7-16-8-6-11/h1-4,9,11,16H,5-8H2,(H,17,18)
IUPAC Name
4-[3-(4-chlorophenyl)-1H-pyrazol-5-yl]piperidine
SMILES
ClC1=CC=C(C=C1)C1=NNC(=C1)C1CCNCC1

References

General References
Not Available
PubChem Compound
449126
PubChem Substance
99444532
ChemSpider
395743
BindingDB
50059237
ChEMBL
CHEMBL75691
ZINC
ZINC000005974200
PDBe Ligand
L02
PDB Entries
1way

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 Solubility0.0416 mg/mLALOGPS
logP3.16ALOGPS
logP2.86Chemaxon
logS-3.8ALOGPS
pKa (Strongest Acidic)14.67Chemaxon
pKa (Strongest Basic)10.09Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count2Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area40.71 Å2Chemaxon
Rotatable Bond Count2Chemaxon
Refractivity74.69 m3·mol-1Chemaxon
Polarizability28.99 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+0.9524
Caco-2 permeable-0.5571
P-glycoprotein substrateSubstrate0.5368
P-glycoprotein inhibitor INon-inhibitor0.8439
P-glycoprotein inhibitor IINon-inhibitor0.89
Renal organic cation transporterInhibitor0.6916
CYP450 2C9 substrateNon-substrate0.8884
CYP450 2D6 substrateNon-substrate0.7503
CYP450 3A4 substrateNon-substrate0.6146
CYP450 1A2 substrateInhibitor0.5359
CYP450 2C9 inhibitorNon-inhibitor0.7997
CYP450 2D6 inhibitorNon-inhibitor0.7644
CYP450 2C19 inhibitorNon-inhibitor0.7328
CYP450 3A4 inhibitorNon-inhibitor0.9312
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6188
Ames testNon AMES toxic0.6716
CarcinogenicityNon-carcinogens0.7964
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.7478 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6771
hERG inhibition (predictor II)Inhibitor0.6958
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-MSsplash10-001i-6490000000-b98724c2a84428648b8b
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-c24dba8d204df8da6339
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-833abb8039d22872a24d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-03di-0090000000-77b6f68038b361d2cc24
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9030000000-86080aa486a443aaba3b
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02ea-0890000000-1826a84fea0803716ae6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9010000000-de385741778591631522
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-157.72221
predicted
DeepCCS 1.0 (2019)
[M+H]+160.08022
predicted
DeepCCS 1.0 (2019)
[M+Na]+166.17336
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Prothrombin
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Thrombospondin receptor activity
Specific Function
Thrombin, which cleaves bonds after Arg and Lys, converts fibrinogen to fibrin and activates factors V, VII, VIII, XIII, and, in complex with thrombomodulin, protein C. Functions in blood homeostas...
Gene Name
F2
Uniprot ID
P00734
Uniprot Name
Prothrombin
Molecular Weight
70036.295 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 at September 15, 2010 21:28 / Updated at June 12, 2020 16:52