5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE

Identification

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Name
5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE
Accession Number
DB07297
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: 399.4882
Monoisotopic: 399.205910447
Chemical Formula
C24H25N5O
InChI Key
PTILEOLOGGMFCS-UHFFFAOYSA-N
InChI
InChI=1S/C24H25N5O/c1-3-7-18(8-4-1)20-21-23(26-13-16-29-14-11-25-12-15-29)27-17-28-24(21)30-22(20)19-9-5-2-6-10-19/h1-10,17,25H,11-16H2,(H,26,27,28)
IUPAC Name
5,6-diphenyl-N-[2-(piperazin-1-yl)ethyl]furo[2,3-d]pyrimidin-4-amine
SMILES
C(CN1CCNCC1)NC1=C2C(OC(=C2C2=CC=CC=C2)C2=CC=CC=C2)=NC=N1

Pharmacology

Indication
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UTyrosine-protein kinase LckNot 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
17756743
PubChem Substance
99443768
ChemSpider
21865411
BindingDB
17714
ChEBI
40432
ChEMBL
CHEMBL247272
HET
979
PDB Entries
2of4

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 Solubility0.0636 mg/mLALOGPS
logP3.28ALOGPS
logP3.34ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)17.79ChemAxon
pKa (Strongest Basic)9.25ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.22 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity120.95 m3·mol-1ChemAxon
Polarizability44.63 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9943
Blood Brain Barrier+0.9402
Caco-2 permeable-0.6311
P-glycoprotein substrateSubstrate0.6483
P-glycoprotein inhibitor IInhibitor0.8894
P-glycoprotein inhibitor IIInhibitor0.9384
Renal organic cation transporterInhibitor0.5772
CYP450 2C9 substrateNon-substrate0.8253
CYP450 2D6 substrateNon-substrate0.5202
CYP450 3A4 substrateSubstrate0.5658
CYP450 1A2 substrateInhibitor0.8323
CYP450 2C9 inhibitorInhibitor0.5412
CYP450 2D6 inhibitorInhibitor0.5219
CYP450 2C19 inhibitorInhibitor0.7943
CYP450 3A4 inhibitorInhibitor0.6667
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9474
Ames testNon AMES toxic0.5444
CarcinogenicityNon-carcinogens0.8391
BiodegradationNot ready biodegradable0.9848
Rat acute toxicity2.4788 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.5578
hERG inhibition (predictor II)Inhibitor0.9318
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 2,3-diphenylfurans. These are organic heterocyclic compounds that contain a furan ring substituted with a phenyl group only the C2- and C3-positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Furans
Sub Class
Diphenylfurans
Direct Parent
2,3-diphenylfurans
Alternative Parents
Furo[2,3-d]pyrimidines / Secondary alkylarylamines / N-alkylpiperazines / Aminopyrimidines and derivatives / Imidolactams / Benzene and substituted derivatives / Heteroaromatic compounds / Trialkylamines / Oxacyclic compounds / Dialkylamines
show 4 more
Substituents
2,3-diphenylfuran / Furo[2,3-d]pyrimidine / Aminopyrimidine / Secondary aliphatic/aromatic amine / N-alkylpiperazine / Monocyclic benzene moiety / 1,4-diazinane / Piperazine / Pyrimidine / Imidolactam
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
N-alkylpiperazine, furopyrimidine (CHEBI:40432)

Targets

Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Sh2 domain binding
Specific Function
Non-receptor tyrosine-protein kinase that plays an essential role in the selection and maturation of developing T-cells in the thymus and in the function of mature T-cells. Plays a key role in T-ce...
Gene Name
LCK
Uniprot ID
P06239
Uniprot Name
Tyrosine-protein kinase Lck
Molecular Weight
58000.15 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 15:20 / Updated on December 02, 2019 07:39