2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL

Identification

Name
2-[(5,6-DIPHENYLFURO[2,3-D]PYRIMIDIN-4-YL)AMINO]ETHANOL
Accession Number
DB08393
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: 331.3679
Monoisotopic: 331.132076803
Chemical Formula
C20H17N3O2
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

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
1587957
PubChem Substance
99444864
ChemSpider
1287635
BindingDB
14800
ChEMBL
CHEMBL189434
HET
PFQ
PDB Entries
2brb / 3k5u

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 Solubility0.0619 mg/mLALOGPS
logP3.58ALOGPS
logP3.17ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)15.57ChemAxon
pKa (Strongest Basic)2.17ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area71.18 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity98.47 m3·mol-1ChemAxon
Polarizability35.14 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9886
Blood Brain Barrier+0.8833
Caco-2 permeable-0.6114
P-glycoprotein substrateNon-substrate0.5973
P-glycoprotein inhibitor INon-inhibitor0.7698
P-glycoprotein inhibitor IIInhibitor0.5244
Renal organic cation transporterNon-inhibitor0.7688
CYP450 2C9 substrateNon-substrate0.8001
CYP450 2D6 substrateNon-substrate0.7447
CYP450 3A4 substrateNon-substrate0.5628
CYP450 1A2 substrateInhibitor0.7253
CYP450 2C9 inhibitorNon-inhibitor0.5508
CYP450 2D6 inhibitorNon-inhibitor0.7509
CYP450 2C19 inhibitorNon-inhibitor0.5831
CYP450 3A4 inhibitorInhibitor0.6201
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5438
Ames testNon AMES toxic0.5665
CarcinogenicityNon-carcinogens0.8498
BiodegradationNot ready biodegradable0.9019
Rat acute toxicity2.4242 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.889
hERG inhibition (predictor II)Inhibitor0.6056
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 / 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 / Furo[2,3-d]pyrimidine / Aminopyrimidine / Secondary aliphatic/aromatic amine / Monocyclic benzene moiety / Pyrimidine / Benzenoid / Imidolactam / Heteroaromatic compound / Alkanolamine
show 13 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 15:31 / Updated on December 01, 2017 16:04