N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE
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Identification
- Generic Name
- N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE
- DrugBank Accession Number
- DB07653
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 345.3514
Monoisotopic: 345.111341361 - Chemical Formula
- C20H15N3O3
- 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
- Alpha amino acids and derivatives / Furo[2,3-d]pyrimidines / Secondary alkylarylamines / Aminopyrimidines and derivatives / Benzene and substituted derivatives / Imidolactams / Heteroaromatic compounds / Amino acids / Oxacyclic compounds / Monocarboxylic acids and derivatives show 6 more
- Substituents
- 2,3-diphenylfuran / Alpha-amino acid or derivatives / Amine / Amino acid / Amino acid or derivatives / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Benzenoid / Carbonyl group show 18 more
- Molecular Framework
- Aromatic heteropolycyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- InChI Key
- VXTCEUDVOCLEJG-UHFFFAOYSA-N
- InChI
- InChI=1S/C20H15N3O3/c24-15(25)11-21-19-17-16(13-7-3-1-4-8-13)18(14-9-5-2-6-10-14)26-20(17)23-12-22-19/h1-10,12H,11H2,(H,24,25)(H,21,22,23)
- IUPAC Name
- 2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}amino)acetic acid
- SMILES
- OC(=O)CNC1=NC=NC2=C1C(=C(O2)C1=CC=CC=C1)C1=CC=CC=C1
References
- General References
- Not Available
- External Links
- PubChem Compound
- 848641
- PubChem Substance
- 99444124
- ChemSpider
- 741517
- BindingDB
- 14802
- ChEMBL
- CHEMBL363302
- ZINC
- ZINC000000383023
- PDBe Ligand
- DFW
- PDB Entries
- 2brh
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 0.055 mg/mL ALOGPS logP 3.58 ALOGPS logP 3.21 Chemaxon logS -3.8 ALOGPS pKa (Strongest Acidic) 4.7 Chemaxon pKa (Strongest Basic) 2.99 Chemaxon Physiological Charge -1 Chemaxon Hydrogen Acceptor Count 5 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 88.25 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 98.26 m3·mol-1 Chemaxon Polarizability 35.37 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 + 0.9921 Blood Brain Barrier + 0.8634 Caco-2 permeable - 0.6785 P-glycoprotein substrate Non-substrate 0.6705 P-glycoprotein inhibitor I Non-inhibitor 0.7951 P-glycoprotein inhibitor II Non-inhibitor 0.65 Renal organic cation transporter Non-inhibitor 0.9365 CYP450 2C9 substrate Non-substrate 0.7932 CYP450 2D6 substrate Non-substrate 0.8137 CYP450 3A4 substrate Non-substrate 0.6081 CYP450 1A2 substrate Inhibitor 0.5194 CYP450 2C9 inhibitor Non-inhibitor 0.5983 CYP450 2D6 inhibitor Non-inhibitor 0.7789 CYP450 2C19 inhibitor Non-inhibitor 0.5427 CYP450 3A4 inhibitor Non-inhibitor 0.7243 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.6322 Ames test Non AMES toxic 0.7646 Carcinogenicity Non-carcinogens 0.814 Biodegradation Not ready biodegradable 0.911 Rat acute toxicity 2.5031 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.9891 hERG inhibition (predictor II) Non-inhibitor 0.6906
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-d02b18829d1a124f5d12 Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-0udl-0009000000-46e048cd8c64c5d2f358 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-002b-0009000000-95d6bc57e30267d5371e Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-0udi-0009000000-a5d3bcd67860694fdcde Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-0f6t-0097000000-375b81ceb3552773504a Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-05dj-2892000000-283ce13b82da630359c9 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]- 177.01973 predictedDeepCCS 1.0 (2019) [M+H]+ 179.37773 predictedDeepCCS 1.0 (2019) [M+Na]+ 186.23235 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