NAV

7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE

Identification

Generic Name
7-BENZYL-1,3-DIMETHYL-8-PIPERAZIN-1-YL-3,7-DIHYDRO-PURINE-2,6-DIONE
DrugBank Accession Number
DB08530
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 355.4142
Monoisotopic: 355.18824901
Chemical Formula
C18H23N6O2
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
UDipeptidyl peptidase 4Not 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 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
Xanthines / 6-oxopurines / Alkaloids and derivatives / Dialkylarylamines / Pyrimidones / Aminoimidazoles / Benzene and substituted derivatives / N-substituted imidazoles / Vinylogous amides / Heteroaromatic compounds
show 9 more
Substituents
6-oxopurine / Alkaloid or derivatives / Amine / Aminoimidazole / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Dialkylarylamine / Heteroaromatic compound
show 23 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QFSMMXJBEBXTJP-UHFFFAOYSA-O
InChI
InChI=1S/C18H22N6O2/c1-21-15-14(16(25)22(2)18(21)26)24(12-13-6-4-3-5-7-13)17(20-15)23-10-8-19-9-11-23/h3-7,19H,8-12H2,1-2H3/p+1
IUPAC Name
4-(7-benzyl-1,3-dimethyl-2,6-dioxo-2,3,6,7-tetrahydro-1H-purin-8-yl)piperazin-1-ium
SMILES
CN1C2=C(N(CC3=CC=CC=C3)C(=N2)N2CC[NH2+]CC2)C(=O)N(C)C1=O

References

General References
Not Available
PubChem Compound
4747355
PubChem Substance
99445001
ChemSpider
3934519
ChEBI
45565
PDBe Ligand
SC3
PDB Entries
2aj8

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 Solubility1.06 mg/mLALOGPS
logP-0.43ALOGPS
logP1.44Chemaxon
logS-2.6ALOGPS
pKa (Strongest Basic)8.77Chemaxon
Physiological Charge1Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area78.29 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity110.52 m3·mol-1Chemaxon
Polarizability38.19 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9958
Blood Brain Barrier+0.9719
Caco-2 permeable-0.6068
P-glycoprotein substrateSubstrate0.7089
P-glycoprotein inhibitor INon-inhibitor0.7653
P-glycoprotein inhibitor IINon-inhibitor0.8883
Renal organic cation transporterNon-inhibitor0.6206
CYP450 2C9 substrateNon-substrate0.7931
CYP450 2D6 substrateNon-substrate0.743
CYP450 3A4 substrateSubstrate0.6212
CYP450 1A2 substrateNon-inhibitor0.8384
CYP450 2C9 inhibitorNon-inhibitor0.6904
CYP450 2D6 inhibitorNon-inhibitor0.9511
CYP450 2C19 inhibitorNon-inhibitor0.5195
CYP450 3A4 inhibitorNon-inhibitor0.6371
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7248
Ames testAMES toxic0.529
CarcinogenicityNon-carcinogens0.8536
BiodegradationNot ready biodegradable0.9551
Rat acute toxicity2.5365 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.593
hERG inhibition (predictor II)Inhibitor0.8485
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 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-181.3542
predicted
DeepCCS 1.0 (2019)
[M+H]+183.7122
predicted
DeepCCS 1.0 (2019)
[M+Na]+190.8723
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Dipeptidyl peptidase 4
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Virus receptor activity
Specific Function
Cell surface glycoprotein receptor involved in the costimulatory signal essential for T-cell receptor (TCR)-mediated T-cell activation. Acts as a positive regulator of T-cell coactivation, by bindi...
Gene Name
DPP4
Uniprot ID
P27487
Uniprot Name
Dipeptidyl peptidase 4
Molecular Weight
88277.935 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 21:32 / Updated at June 12, 2020 16:52