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

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Data Packages
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Identification

Generic Name
4-(BENZHYDRYLOXY)-1-[3-(1H-TETRAAZOL-5-YL)PROPYL]PIPERIDINE
DrugBank Accession Number
DB07917
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 377.4827
Monoisotopic: 377.221560511
Chemical Formula
C22H27N5O
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
AHematopoietic prostaglandin D synthase
inhibitor
Humans
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 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
Amine / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Azole / Benzylether / Dialkyl ether / Diphenylmethane / Ether / Heteroaromatic compound
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
piperidines, tetrazoles (CHEBI:43123)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
6540277
PubChem Substance
99444388
ChemSpider
5022676
BindingDB
50300128
ChEMBL
CHEMBL574003
ZINC
ZINC000003810035
PDBe Ligand
HQL
PDB Entries
2cvd

Clinical Trials

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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/MSsplash10-004i-0309000000-6a9edfdbccd259acbf3d
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-004i-0009000000-574a919b4f89819fb614
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-2409000000-d51611a8846586bbf6ca
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-00or-0319000000-f8161999dbaaa3d5a9d0
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-02bf-6904000000-f0c0af8dfa033961b50f
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-066s-1945000000-497cc2700a7af88b5d21
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]-210.9646755
predicted
DarkChem Lite v0.1.0
[M-H]-182.52138
predicted
DeepCCS 1.0 (2019)
[M+H]+211.1736755
predicted
DarkChem Lite v0.1.0
[M+H]+184.87938
predicted
DeepCCS 1.0 (2019)
[M+Na]+211.7159755
predicted
DarkChem Lite v0.1.0
[M+Na]+191.56471
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Hematopoietic prostaglandin D synthase
Kind
Protein
Organism
Humans
Pharmacological action
Yes
Actions
Inhibitor
General 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 conjugation of glutathione with a wide range of aryl halides and organic isothiocyanates. Also exhibits low glutathione-peroxidase activity towards cumene hydroperoxide
Specific Function
calcium ion binding
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. [Article]
  2. Zhou Y, Zhang Y, Zhao D, Yu X, Shen X, Zhou Y, Wang S, Qiu Y, Chen Y, Zhu F: TTD: Therapeutic Target Database describing target druggability information. Nucleic Acids Res. 2024 Jan 5;52(D1):D1465-D1477. doi: 10.1093/nar/gkad751. [Article]

Drug created at September 15, 2010 21:27 / Updated at August 26, 2024 19:21