(5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC

Identification

Name
(5,6-DIPHENYL-FURO[2,3-D]PYRIMIDIN-4-YLAMINO)-ACETIC
Accession Number
DB07654
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 345.3945
Monoisotopic: 345.147726867
Chemical Formula
C21H19N3O2
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase Chk1Not AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
4369432
PubChem Substance
99444125
ChemSpider
3571994
BindingDB
14801
ChEMBL
CHEMBL364811
HET
DFY
PDB Entries
2brg

Clinical Trials

Clinical Trials
Not Available

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
PropertyValueSource
Water Solubility0.0735 mg/mLALOGPS
logP3.44ALOGPS
logP3.8ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)15.58ChemAxon
pKa (Strongest Basic)2.03ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area62.39 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity102.7 m3·mol-1ChemAxon
Polarizability37.41 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9061
Caco-2 permeable+0.5593
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor IInhibitor0.5798
P-glycoprotein inhibitor IIInhibitor0.733
Renal organic cation transporterNon-inhibitor0.6264
CYP450 2C9 substrateNon-substrate0.6861
CYP450 2D6 substrateNon-substrate0.7158
CYP450 3A4 substrateSubstrate0.6304
CYP450 1A2 substrateInhibitor0.8053
CYP450 2C9 inhibitorNon-inhibitor0.8093
CYP450 2D6 inhibitorNon-inhibitor0.8256
CYP450 2C19 inhibitorNon-inhibitor0.8671
CYP450 3A4 inhibitorNon-inhibitor0.812
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.7413
Ames testNon AMES toxic0.6011
CarcinogenicityNon-carcinogens0.8658
BiodegradationNot ready biodegradable0.9105
Rat acute toxicity2.5799 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8565
hERG inhibition (predictor II)Non-inhibitor0.5879
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

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 / Furo[2,3-d]pyrimidine / Dialkylarylamine / Aminopyrimidine / Monocyclic benzene moiety / Pyrimidine / Benzenoid / Imidolactam / Heteroaromatic compound / Oxacycle
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
ethanolamines, furopyrimidine (CHEBI:42016)

Targets

Kind
Protein
Organism
Human
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
  1. 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. [PubMed:10592235]

Drug created on September 15, 2010 15:24 / Updated on December 01, 2017 15:54