2,3-DIPHENYL-N-(2-PIPERAZIN-1-YLETHYL)FURO[2,3-B]PYRIDIN-4-AMINE
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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
- Weight
- Average: 398.5001
Monoisotopic: 398.210661474 - Chemical Formula
- C25H26N4O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- 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
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- 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 show 3 more
- 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
- External Links
- PubChem Compound
- 11553058
- PubChem Substance
- 99443617
- ChemSpider
- 9727836
- BindingDB
- 17716
- ChEMBL
- CHEMBL392990
- ZINC
- ZINC000023359504
- PDBe Ligand
- 547
- PDB Entries
- 2of2
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 0.0341 mg/mL ALOGPS logP 4.03 ALOGPS logP 3.45 Chemaxon logS -4.1 ALOGPS pKa (Strongest Basic) 9.24 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 53.33 Å2 Chemaxon Rotatable Bond Count 6 Chemaxon Refractivity 121.81 m3·mol-1 Chemaxon Polarizability 45.24 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 + 0.9905 Blood Brain Barrier + 0.9382 Caco-2 permeable - 0.6325 P-glycoprotein substrate Substrate 0.6238 P-glycoprotein inhibitor I Inhibitor 0.9206 P-glycoprotein inhibitor II Inhibitor 0.9491 Renal organic cation transporter Inhibitor 0.5895 CYP450 2C9 substrate Non-substrate 0.8461 CYP450 2D6 substrate Substrate 0.5087 CYP450 3A4 substrate Substrate 0.5786 CYP450 1A2 substrate Inhibitor 0.7922 CYP450 2C9 inhibitor Inhibitor 0.6336 CYP450 2D6 inhibitor Inhibitor 0.7422 CYP450 2C19 inhibitor Inhibitor 0.8648 CYP450 3A4 inhibitor Inhibitor 0.7921 CYP450 inhibitory promiscuity High CYP Inhibitory Promiscuity 0.9623 Ames test Non AMES toxic 0.5869 Carcinogenicity Non-carcinogens 0.816 Biodegradation Not ready biodegradable 0.9965 Rat acute toxicity 2.4814 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.6115 hERG inhibition (predictor II) Inhibitor 0.9384
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-c455d5ff8b1e54f72479 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-b91293636b4c8463e815 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0002-0019000000-89d8adf8cc19fff8c9f7 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0002-0009000000-148780bde05515ae9288 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0abc-9100000000-8ec54d122818479518d6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05g1-0292000000-d0d07b8fa85e5f777711 Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 189.23508 predictedDeepCCS 1.0 (2019) [M+H]+ 191.5931 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.39659 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsTyrosine-protein kinase Lck
- 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. [Article]
Drug created at September 15, 2010 21:19 / Updated at June 12, 2020 16:52