5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE
Identification
- Name
- 5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE
- Accession Number
- DB07297
- Description
- Not Available
- Type
- Small Molecule
- Groups
- Experimental
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Learn More- Structure
Structure for 5,6-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-D]PYRIMIDIN-4-AMINE (DB07297)
- Weight
- Average: 399.4882
Monoisotopic: 399.205910447 - Chemical Formula
- C24H25N5O
- Synonyms
- Not Available
Pharmacology
- Indication
- Not Available
- Contraindications & Blackbox Warnings
Learn about our commercial Contraindications & Blackbox Warnings data.
Learn More- Pharmacodynamics
- Not Available
- Mechanism of action
Target Actions Organism UTyrosine-protein kinase Lck Not Available 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
Learn about our commercial Adverse Effects data.
Learn More- 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
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
- 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
- 1,4-diazinane / 2,3-diphenylfuran / Amine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Furo[2,3-d]pyrimidine / Heteroaromatic compound / Hydrocarbon derivative show 16 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- N-alkylpiperazine, furopyrimidine (CHEBI:40432)
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 17756743
- PubChem Substance
- 99443768
- ChemSpider
- 21865411
- BindingDB
- 17714
- ChEBI
- 40432
- ChEMBL
- CHEMBL247272
- ZINC
- ZINC000023359501
- PDBe Ligand
- 979
- PDB Entries
- 2of4
Clinical Trials
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
Property Value Source Water Solubility 0.0636 mg/mL ALOGPS logP 3.28 ALOGPS logP 3.34 ChemAxon logS -3.8 ALOGPS pKa (Strongest Acidic) 17.79 ChemAxon pKa (Strongest Basic) 9.25 ChemAxon Physiological Charge 1 ChemAxon Hydrogen Acceptor Count 5 ChemAxon Hydrogen Donor Count 2 ChemAxon Polar Surface Area 66.22 Å2 ChemAxon Rotatable Bond Count 6 ChemAxon Refractivity 120.95 m3·mol-1 ChemAxon Polarizability 44.63 Å3 ChemAxon Number of Rings 5 ChemAxon Bioavailability 1 ChemAxon Rule of Five Yes ChemAxon Ghose Filter Yes ChemAxon Veber's Rule No ChemAxon MDDR-like Rule Yes ChemAxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9943 Blood Brain Barrier + 0.9402 Caco-2 permeable - 0.6311 P-glycoprotein substrate Substrate 0.6483 P-glycoprotein inhibitor I Inhibitor 0.8894 P-glycoprotein inhibitor II Inhibitor 0.9384 Renal organic cation transporter Inhibitor 0.5772 CYP450 2C9 substrate Non-substrate 0.8253 CYP450 2D6 substrate Non-substrate 0.5202 CYP450 3A4 substrate Substrate 0.5658 CYP450 1A2 substrate Inhibitor 0.8323 CYP450 2C9 inhibitor Inhibitor 0.5412 CYP450 2D6 inhibitor Inhibitor 0.5219 CYP450 2C19 inhibitor Inhibitor 0.7943 CYP450 3A4 inhibitor Inhibitor 0.6667 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9474 Ames test Non AMES toxic 0.5444 Carcinogenicity Non-carcinogens 0.8391 Biodegradation Not ready biodegradable 0.9848 Rat acute toxicity 2.4788 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.5578 hERG inhibition (predictor II) Inhibitor 0.9318
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS Not Available Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS Not Available
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
- 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 June 12, 2020 10:52
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