2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YLAMINO]-ETHANOL
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Identification
- Generic Name
- 2-[5,6-BIS-(4-METHOXY-PHENYL)-FURO[2,3-D]PYRIMIDIN-4-YLAMINO]-ETHANOL
- DrugBank Accession Number
- DB08392
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 391.4198
Monoisotopic: 391.153206175 - Chemical Formula
- C22H21N3O4
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism USerine/threonine-protein kinase Chk1 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
- Furo[2,3-d]pyrimidines / Phenoxy compounds / Methoxybenzenes / Anisoles / Secondary alkylarylamines / Aminopyrimidines and derivatives / Alkyl aryl ethers / Imidolactams / Heteroaromatic compounds / Oxacyclic compounds show 5 more
- Substituents
- 2,3-diphenylfuran / Alcohol / Alkanolamine / Alkyl aryl ether / Amine / Aminopyrimidine / Anisole / Aromatic heteropolycyclic compound / Azacycle / Benzenoid show 19 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- ethanolamines, furopyrimidine (CHEBI:44921)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- ARBUGBBNEFAECO-UHFFFAOYSA-N
- InChI
- InChI=1S/C22H21N3O4/c1-27-16-7-3-14(4-8-16)18-19-21(23-11-12-26)24-13-25-22(19)29-20(18)15-5-9-17(28-2)10-6-15/h3-10,13,26H,11-12H2,1-2H3,(H,23,24,25)
- IUPAC Name
- 2-{[5,6-bis(4-methoxyphenyl)furo[2,3-d]pyrimidin-4-yl]amino}ethan-1-ol
- SMILES
- COC1=CC=C(C=C1)C1=C(C2=C(NCCO)N=CN=C2O1)C1=CC=C(OC)C=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 2059510
- PubChem Substance
- 99444863
- ChemSpider
- 1552387
- BindingDB
- 14799
- ChEMBL
- CHEMBL190201
- ZINC
- ZINC000002501415
- PDBe Ligand
- PFP
- PDB Entries
- 2br1
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 0.076 mg/mL ALOGPS logP 3.45 ALOGPS logP 2.85 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 15.57 Chemaxon pKa (Strongest Basic) 3.09 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 6 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 89.64 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 111.39 m3·mol-1 Chemaxon Polarizability 41.21 Å3 Chemaxon Number of Rings 4 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 + 0.9325 Blood Brain Barrier - 0.7213 Caco-2 permeable - 0.632 P-glycoprotein substrate Substrate 0.6197 P-glycoprotein inhibitor I Non-inhibitor 0.8967 P-glycoprotein inhibitor II Non-inhibitor 0.6478 Renal organic cation transporter Non-inhibitor 0.8088 CYP450 2C9 substrate Non-substrate 0.7708 CYP450 2D6 substrate Non-substrate 0.737 CYP450 3A4 substrate Substrate 0.6211 CYP450 1A2 substrate Inhibitor 0.5808 CYP450 2C9 inhibitor Inhibitor 0.5122 CYP450 2D6 inhibitor Non-inhibitor 0.7456 CYP450 2C19 inhibitor Inhibitor 0.526 CYP450 3A4 inhibitor Inhibitor 0.7641 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5533 Ames test Non AMES toxic 0.6173 Carcinogenicity Non-carcinogens 0.9017 Biodegradation Not ready biodegradable 0.9792 Rat acute toxicity 2.2992 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8976 hERG inhibition (predictor II) Inhibitor 0.6513
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-4d08882109a05030db0f Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-50adfe67b35de4d08cd2 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0006-0009000000-eafb39c31a9ad6602a67 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0037-0009000000-873604ffc19fa09399da Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-001l-0009000000-8fe9d704ab4813e28424 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fuu-0029000000-8b3f299379895cc578c9 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]- 189.2014 predictedDeepCCS 1.0 (2019) [M+H]+ 191.5594 predictedDeepCCS 1.0 (2019) [M+Na]+ 198.4334 predictedDeepCCS 1.0 (2019)
Targets
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1. DetailsSerine/threonine-protein kinase Chk1
- Kind
- Protein
- Organism
- Humans
- Pharmacological action
- Unknown
- General Function
- Protein serine/threonine kinase activity
- Specific Function
- Serine/threonine-protein kinase which is required for checkpoint-mediated cell cycle arrest and activation of DNA repair in response to the presence of DNA damage or unreplicated DNA. May also nega...
- Gene Name
- CHEK1
- Uniprot ID
- O14757
- Uniprot Name
- Serine/threonine-protein kinase Chk1
- Molecular Weight
- 54433.115 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 21:31 / Updated at June 12, 2020 16:52