6-MORPHOLIN-4-YL-9H-PURINE

Identification

Name
6-MORPHOLIN-4-YL-9H-PURINE
Accession Number
DB08780
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: 205.2165
Monoisotopic: 205.096359999
Chemical Formula
C9H11N5O
InChI Key
MEOMXKNIFWDDGZ-UHFFFAOYSA-N
InChI
InChI=1S/C9H11N5O/c1-3-15-4-2-14(1)9-7-8(11-5-10-7)12-6-13-9/h5-6H,1-4H2,(H,10,11,12,13)
IUPAC Name
6-(morpholin-4-yl)-9H-purine
SMILES
C1CN(CCO1)C1=C2N=CNC2=NC=N1

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
76098
PubChem Substance
99445251
ChemSpider
68584
BindingDB
33210
ChEMBL
CHEMBL271138
HET
ZYU
PDB Entries
2wmu

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 Solubility3.57 mg/mLALOGPS
logP0.23ALOGPS
logP0.19ChemAxon
logS-1.8ALOGPS
pKa (Strongest Acidic)9.84ChemAxon
pKa (Strongest Basic)4.94ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count5ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area66.93 Å2ChemAxon
Rotatable Bond Count1ChemAxon
Refractivity55.4 m3·mol-1ChemAxon
Polarizability20.33 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9756
Caco-2 permeable+0.5085
P-glycoprotein substrateSubstrate0.5796
P-glycoprotein inhibitor INon-inhibitor0.8695
P-glycoprotein inhibitor IINon-inhibitor0.6057
Renal organic cation transporterInhibitor0.5848
CYP450 2C9 substrateNon-substrate0.8524
CYP450 2D6 substrateNon-substrate0.5414
CYP450 3A4 substrateNon-substrate0.5628
CYP450 1A2 substrateInhibitor0.8445
CYP450 2C9 inhibitorNon-inhibitor0.9174
CYP450 2D6 inhibitorNon-inhibitor0.6954
CYP450 2C19 inhibitorNon-inhibitor0.8733
CYP450 3A4 inhibitorNon-inhibitor0.6164
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7163
Ames testAMES toxic0.6781
CarcinogenicityNon-carcinogens0.9172
BiodegradationNot ready biodegradable0.9967
Rat acute toxicity2.2497 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.5529
hERG inhibition (predictor II)Inhibitor0.5225
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 GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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 6-alkylaminopurines. These are compounds that contain an alkylamine group attached at the 6-position of a purine. Purine is a bicyclic aromatic compound made up of a pyrimidine ring fused to an imidazole ring.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Imidazopyrimidines
Sub Class
Purines and purine derivatives
Direct Parent
6-alkylaminopurines
Alternative Parents
Dialkylarylamines / Aminopyrimidines and derivatives / Morpholines / Imidolactams / Imidazoles / Heteroaromatic compounds / Oxacyclic compounds / Dialkyl ethers / Azacyclic compounds / Organopnictogen compounds
show 1 more
Substituents
6-alkylaminopurine / Dialkylarylamine / Aminopyrimidine / Morpholine / Oxazinane / Pyrimidine / Imidolactam / Azole / Imidazole / Heteroaromatic compound
show 11 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 15:34 / Updated on December 01, 2017 16:09