4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERIDINE

Identification

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Name
4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERIDINE
Accession Number
DB07917
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: 377.4827
Monoisotopic: 377.221560511
Chemical Formula
C22H27N5O
InChI Key
TZQGXAHOROZEKN-UHFFFAOYSA-N
InChI
InChI=1S/C22H27N5O/c1-3-8-18(9-4-1)22(19-10-5-2-6-11-19)28-20-13-16-27(17-14-20)15-7-12-21-23-25-26-24-21/h1-6,8-11,20,22H,7,12-17H2,(H,23,24,25,26)
IUPAC Name
4-(diphenylmethoxy)-1-[3-(1H-1,2,3,4-tetrazol-5-yl)propyl]piperidine
SMILES
C(CN1CCC(CC1)OC(C1=CC=CC=C1)C1=CC=CC=C1)CC1=NN=NN1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UHematopoietic prostaglandin D synthaseNot 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
6540277
PubChem Substance
99444388
ChemSpider
5022676
BindingDB
50300128
ChEMBL
CHEMBL574003
HET
HQL
PDB Entries
2cvd

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 Solubility0.0422 mg/mLALOGPS
logP3.37ALOGPS
logP1.24ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)4.87ChemAxon
pKa (Strongest Basic)8.97ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.93 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity113.01 m3·mol-1ChemAxon
Polarizability41.17 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9942
Blood Brain Barrier+0.9581
Caco-2 permeable-0.5332
P-glycoprotein substrateSubstrate0.6606
P-glycoprotein inhibitor IInhibitor0.6103
P-glycoprotein inhibitor IINon-inhibitor0.7933
Renal organic cation transporterInhibitor0.7709
CYP450 2C9 substrateNon-substrate0.8402
CYP450 2D6 substrateNon-substrate0.7315
CYP450 3A4 substrateNon-substrate0.5124
CYP450 1A2 substrateNon-inhibitor0.6688
CYP450 2C9 inhibitorNon-inhibitor0.6744
CYP450 2D6 inhibitorNon-inhibitor0.7431
CYP450 2C19 inhibitorInhibitor0.5369
CYP450 3A4 inhibitorNon-inhibitor0.8506
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.528
Ames testNon AMES toxic0.5213
CarcinogenicityNon-carcinogens0.9023
BiodegradationNot ready biodegradable0.9952
Rat acute toxicity2.4213 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.9068
hERG inhibition (predictor II)Inhibitor0.5902
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 diphenylmethanes. These are compounds containing a diphenylmethane moiety, which consists of a methane wherein two hydrogen atoms are replaced by two phenyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Diphenylmethanes
Direct Parent
Diphenylmethanes
Alternative Parents
Benzylethers / Aralkylamines / Piperidines / Tetrazoles / Heteroaromatic compounds / Trialkylamines / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Diphenylmethane / Benzylether / Aralkylamine / Piperidine / Azole / Heteroaromatic compound / Tetrazole / Tertiary amine / Tertiary aliphatic amine / Azacycle
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
piperidines, tetrazoles (CHEBI:43123)

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Protein homodimerization activity
Specific Function
Bifunctional enzyme which catalyzes both the conversion of PGH2 to PGD2, a prostaglandin involved in smooth muscle contraction/relaxation and a potent inhibitor of platelet aggregation, and the con...
Gene Name
HPGDS
Uniprot ID
O60760
Uniprot Name
Hematopoietic prostaglandin D synthase
Molecular Weight
23343.65 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 15:27 / Updated on December 02, 2019 07:57