Identification
- Generic Name
- 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL
- DrugBank Accession Number
- DB08393
- Background
-
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
-
Structure for 2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL (DB08393)
- Weight
-
Average: 331.3679
Monoisotopic: 331.132076803 - Chemical Formula
- C20H17N3O2
- Synonyms
- Not Available
Pharmacology
- Indication
-
Not Available
Reduce drug development failure ratesBuild, train, & validate machine-learning models
with evidence-based and structured datasets.Build, train, & validate predictive machine-learning models with structured datasets. - Contraindications & Blackbox Warnings
-
Avoid life-threatening adverse drug eventsImprove clinical decision support with information oncontraindications & blackbox warnings, population restrictions, harmful risks, & more.Avoid life-threatening adverse drug events & improve clinical decision support. - 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.Improve decision support & research outcomes with our structured adverse effects data. - Toxicity
-
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRsBrowse all" title="" id="snp-actions-info" class="drug-info-popup" href="javascript:void(0);">
- Not Available
Interactions
- Drug InteractionsLearn More" title="" id="structured-interactions-info" class="drug-info-popup" href="javascript:void(0);">
-
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 byClassyfire
-
- 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/Aminopyrimidines and derivatives/Imidolactams/Benzene and substituted derivatives/Heteroaromatic compounds/Oxacyclic compounds/Azacyclic compounds/Alkanolamines/Primary alcohols show 2 more
- Substituents
- 2,3-diphenylfuran/酒精/Alkanolamine/Amine/Aminopyrimidine/Aromatic heteropolycyclic compound/Azacycle/Benzenoid/Furo[2,3-d]pyrimidine/Heteroaromatic compound show 13 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
- UQHINZSKNAAVOZ-UHFFFAOYSA-N
- InChI
-
InChI=1S/C20H17N3O2/c24-12-11-21-19-17-16(14-7-3-1-4-8-14)18(15-9-5-2-6-10-15)25-20(17)23-13-22-19/h1-10,13,24H,11-12H2,(H,21,22,23)
- IUPAC Name
-
2-({5,6-diphenylfuro[2,3-d]pyrimidin-4-yl}amino)ethan-1-ol
- SMILES
-
OCCNC1=NC=NC2=C1C(=C(O2)C1=CC=CC=C1)C1=CC=CC=C1
References
- 一般引用
- Not Available
- External Links
-
- PubChem Compound
- 1587957
- PubChem Substance
- 99444864
- ChemSpider
- 1287635
- BindingDB
- 14800
- ChEMBL
- CHEMBL189434
- ZINC
- ZINC000001803337
- PDBe Ligand
- PFQ
- PDB Entries
- 2brb/3k5u
Clinical Trials
- Clinical TrialsLearn More" title="" id="clinical-trials-info" class="drug-info-popup" href="javascript:void(0);">
-
Phase Status Purpose Conditions Count
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 0.0619 mg/mL ALOGPS logP 3.58 ALOGPS logP 3.17 Chemaxon logS -3.7 ALOGPS pKa (Strongest Acidic) 15.57 Chemaxon pKa (Strongest Basic) 3.09 Chemaxon Physiological Charge 0 Chemaxon Hydrogen Acceptor Count 4 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 71.18 Å2 Chemaxon Rotatable Bond Count 5 Chemaxon Refractivity 98.47 m3·mol-1 Chemaxon Polarizability 35.14 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规则 No Chemaxon - Predicted ADMET Features
-
Property Value Probability Human Intestinal Absorption + 0.9886 Blood Brain Barrier + 0.8833 Caco-2 permeable - 0.6114 P-glycoprotein substrate Non-substrate 0.5973 P-glycoprotein inhibitor I Non-inhibitor 0.7698 P-glycoprotein inhibitor II Inhibitor 0.5244 Renal organic cation transporter Non-inhibitor 0.7688 CYP450 2C9 substrate Non-substrate 0.8001 CYP450 2D6 substrate Non-substrate 0.7447 CYP450 3A4 substrate Non-substrate 0.5628 CYP450 1A2 substrate Inhibitor 0.7253 CYP450 2C9 inhibitor Non-inhibitor 0.5508 CYP450 2D6 inhibitor Non-inhibitor 0.7509 CYP450 2C19 inhibitor Non-inhibitor 0.5831 CYP450 3A4 inhibitor Inhibitor 0.6201 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.5438 Ames test Non AMES toxic 0.5665 Carcinogenicity Non-carcinogens 0.8498 Biodegradation Not ready biodegradable 0.9019 Rat acute toxicity 2.4242 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.889 hERG inhibition (predictor II) Inhibitor 0.6056
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
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insights and accelerate drug research.
Use our structured and evidence-based datasets to unlock new insights and accelerate drug research.
- 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
- 分子量
- 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