(5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC
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Identification
- Generic Name
- (5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC
- DrugBank Accession Number
- DB07654
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 345.3945
Monoisotopic: 345.147726867 - Chemical Formula
- C21H19N3O2
- 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 / Dialkylarylamines / Aminopyrimidines and derivatives / Imidolactams / Benzene and substituted derivatives / Heteroaromatic compounds / Oxacyclic compounds / Azacyclic compounds / Alkanolamines / Primary alcohols show 2 more
- Substituents
- 2,3-diphenylfuran / Alcohol / Alkanolamine / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Dialkylarylamine / Furo[2,3-d]pyrimidine / Heteroaromatic compound show 11 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- ethanolamines, furopyrimidine (CHEBI:42016)
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VDJWWYRYKMXMKA-UHFFFAOYSA-N
- InChI
- InChI=1S/C21H19N3O2/c1-24(12-13-25)20-18-17(15-8-4-2-5-9-15)19(16-10-6-3-7-11-16)26-21(18)23-14-22-20/h2-11,14,25H,12-13H2,1H3
- IUPAC Name
- 2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}(methyl)amino)ethan-1-ol
- SMILES
- CN(CCO)C1=NC=NC2=C1C(=C(O2)C1=CC=CC=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369432
- PubChem Substance
- 99444125
- ChemSpider
- 3571994
- BindingDB
- 14801
- ChEMBL
- CHEMBL364811
- ZINC
- ZINC000006379141
- PDBe Ligand
- DFY
- PDB Entries
- 2brg
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 0.0735 mg/mL ALOGPS logP 3.44 ALOGPS logP 3.8 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 15.58 Chemaxon pKa (Strongest Basic) 2.94 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 1 Chemaxon Polar Surface Area 62.39 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 102.7 m3·mol-1 Chemaxon Polarizability 37.41 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 No Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 1.0 Blood Brain Barrier + 0.9061 Caco-2 permeable + 0.5593 P-glycoprotein substrate Substrate 0.5 P-glycoprotein inhibitor I Inhibitor 0.5798 P-glycoprotein inhibitor II Inhibitor 0.733 Renal organic cation transporter Non-inhibitor 0.6264 CYP450 2C9 substrate Non-substrate 0.6861 CYP450 2D6 substrate Non-substrate 0.7158 CYP450 3A4 substrate Substrate 0.6304 CYP450 1A2 substrate Inhibitor 0.8053 CYP450 2C9 inhibitor Non-inhibitor 0.8093 CYP450 2D6 inhibitor Non-inhibitor 0.8256 CYP450 2C19 inhibitor Non-inhibitor 0.8671 CYP450 3A4 inhibitor Non-inhibitor 0.812 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.7413 Ames test Non AMES toxic 0.6011 Carcinogenicity Non-carcinogens 0.8658 Biodegradation Not ready biodegradable 0.9105 Rat acute toxicity 2.5799 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.8565 hERG inhibition (predictor II) Non-inhibitor 0.5879
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-c07341baa6f0403c4084 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-002f-0009000000-e675fcc7f846cb9ee7f6 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-5892e14c12d56ffa0376 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-8bbc7c57aad8783d9eb9 Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-022a-1079000000-6712ba2a143e62bad7a6 Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-0fka-0293000000-cba8f7dbd0afc1e140e6 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]- 180.28632 predictedDeepCCS 1.0 (2019) [M+H]+ 182.64432 predictedDeepCCS 1.0 (2019) [M+Na]+ 189.70937 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 21:24 / Updated at June 12, 2020 16:52