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

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
Thumb
Weight
Average: 345.3514
Monoisotopic: 345.111341361
Chemical Formula
C20H15N3O3
Synonyms
Not Available

Pharmacology

Indication

Not Available

Pharmacology
Reduce drug development failure rates
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Contraindications & Blackbox Warnings
Contraindications
Avoid life-threatening adverse drug events
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Avoid life-threatening adverse drug events & improve clinical decision support.
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
USerine/threonine-protein kinase Chk1Not AvailableHumans
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
Adverseeffects
Improve decision support & research outcomes
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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
PubChem Compound
848641
PubChem Substance
99444124
ChemSpider
741517
BindingDB
14802
ChEMBL
CHEMBL363302
ZINC
ZINC000000383023
PDBe Ligand
DFW
PDB Entries
2brh

Clinical Trials

Clinical Trials
PhaseStatusPurposeConditionsCount

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

Targets

Drugtargets2
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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
  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. [Article]

Drug created on September 15, 2010 21:24 / Updated on June 12, 2020 16:52