2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE

Identification

Generic Name
2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE
DrugBank Accession Number
DB07146
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Thumb
Weight
Average: 398.5001
Monoisotopic: 398.210661474
Chemical Formula
C25H26N4O
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
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Contraindications & Blackbox Warnings
Contraindications
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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

Adverse Effects
Medicalerrors
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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 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
Furopyridines / Secondary alkylarylamines / N-alkylpiperazines / Aminopyridines and derivatives / Benzene and substituted derivatives / Heteroaromatic compounds / Trialkylamines / Oxacyclic compounds / Dialkylamines / Azacyclic compounds
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Substituents
1,4-diazinane / 2,3-diphenylfuran / Amine / Aminopyridine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Furopyridine / Heteroaromatic compound / Hydrocarbon derivative
show 15 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
N-alkylpiperazine, furopyridine (CHEBI:40074)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QUIQCYFSBGOBKE-UHFFFAOYSA-N
InChI
InChI=1S/C25H26N4O/c1-3-7-19(8-4-1)22-23-21(27-15-18-29-16-13-26-14-17-29)11-12-28-25(23)30-24(22)20-9-5-2-6-10-20/h1-12,26H,13-18H2,(H,27,28)
IUPAC Name
2,3-diphenyl-N-[2-(piperazin-1-yl)ethyl]furo[2,3-b]pyridin-4-amine
SMILES
C(CN1CCNCC1)NC1=CC=NC2=C1C(=C(O2)C1=CC=CC=C1)C1=CC=CC=C1

References

General References
Not Available
PubChem Compound
11553058
PubChem Substance
99443617
ChemSpider
9727836
BindingDB
17716
ChEMBL
CHEMBL392990
ZINC
ZINC000023359504
PDBe Ligand
547
PDB Entries
2of2

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 Solubility0.0341 mg/mLALOGPS
logP4.03ALOGPS
logP3.45ChemAxon
logS-4.1ALOGPS
pKa (Strongest Basic)9.28ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area53.33 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity121.81 m3·mol-1ChemAxon
Polarizability45.23 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9905
Blood Brain Barrier+0.9382
Caco-2 permeable-0.6325
P-glycoprotein substrateSubstrate0.6238
P-glycoprotein inhibitor IInhibitor0.9206
P-glycoprotein inhibitor IIInhibitor0.9491
Renal organic cation transporterInhibitor0.5895
CYP450 2C9 substrateNon-substrate0.8461
CYP450 2D6 substrateSubstrate0.5087
CYP450 3A4 substrateSubstrate0.5786
CYP450 1A2 substrateInhibitor0.7922
CYP450 2C9 inhibitorInhibitor0.6336
CYP450 2D6 inhibitorInhibitor0.7422
CYP450 2C19 inhibitorInhibitor0.8648
CYP450 3A4 inhibitorInhibitor0.7921
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.9623
Ames testNon AMES toxic0.5869
CarcinogenicityNon-carcinogens0.816
BiodegradationNot ready biodegradable0.9965
Rat acute toxicity2.4814 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.6115
hERG inhibition (predictor II)Inhibitor0.9384
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

Targets

Drugtargets
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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. [Article]

Drug created on September 15, 2010 21:19 / Updated on June 12, 2020 16:52