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Identification
Name4-[3-(4-CHLOROPHENYL)-1H-PYRAZOL-5-YL]PIPERIDINE
Accession NumberDB08061
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: 261.75
Monoisotopic: 261.103275234
Chemical FormulaC14H16ClN3
InChI KeyGELALLNTKKLQLM-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
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
ProthrombinProteinunknownNot AvailableHumanP00734 details
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
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassAzoles
Sub ClassPyrazoles
Direct ParentPhenylpyrazoles
Alternative Parents
Substituents
  • Phenylpyrazole
  • Aralkylamine
  • Halobenzene
  • Chlorobenzene
  • Benzenoid
  • Piperidine
  • Monocyclic benzene moiety
  • Aryl halide
  • Aryl chloride
  • Heteroaromatic compound
  • Azacycle
  • Secondary amine
  • Secondary aliphatic amine
  • Hydrocarbon derivative
  • Organonitrogen compound
  • Organochloride
  • Organohalogen compound
  • Amine
  • Aromatic heteromonocyclic compound
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot Available

Targets

Kind
Protein
Organism
Human
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 homeostasis, inflammation and wound healing.
Gene Name:
F2
Uniprot ID:
P00734
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. [PubMed:10592235 ]
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Drug created on September 15, 2010 15:28 / Updated on August 17, 2016 12:24