N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE

Identification

Name
N-(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)GLYCINE
Accession Number
DB07653
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: 345.3514
Monoisotopic: 345.111341361
Chemical Formula
C20H15N3O3
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

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
848641
PubChem Substance
99444124
ChemSpider
741517
BindingDB
14802
ChEMBL
CHEMBL363302
HET
DFW
PDB Entries
2brh

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 Solubility0.055 mg/mLALOGPS
logP3.58ALOGPS
logP3.34ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)4.68ChemAxon
pKa (Strongest Basic)2.09ChemAxon
Physiological Charge-1ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area88.25 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity98.26 m3·mol-1ChemAxon
Polarizability35.37 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9921
Blood Brain Barrier+0.8634
Caco-2 permeable-0.6785
P-glycoprotein substrateNon-substrate0.6705
P-glycoprotein inhibitor INon-inhibitor0.7951
P-glycoprotein inhibitor IINon-inhibitor0.65
Renal organic cation transporterNon-inhibitor0.9365
CYP450 2C9 substrateNon-substrate0.7932
CYP450 2D6 substrateNon-substrate0.8137
CYP450 3A4 substrateNon-substrate0.6081
CYP450 1A2 substrateInhibitor0.5194
CYP450 2C9 inhibitorNon-inhibitor0.5983
CYP450 2D6 inhibitorNon-inhibitor0.7789
CYP450 2C19 inhibitorNon-inhibitor0.5427
CYP450 3A4 inhibitorNon-inhibitor0.7243
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.6322
Ames testNon AMES toxic0.7646
CarcinogenicityNon-carcinogens0.814
BiodegradationNot ready biodegradable0.911
Rat acute toxicity2.5031 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9891
hERG inhibition (predictor II)Non-inhibitor0.6906
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
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 / Furo[2,3-d]pyrimidine / Aminopyrimidine / Secondary aliphatic/aromatic amine / Monocyclic benzene moiety / Pyrimidine / Imidolactam / Benzenoid / Heteroaromatic compound
show 18 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

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