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Identification
Name6-MORPHOLIN-4-YL-9H-PURINE
Accession NumberDB08780
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 205.2165
Monoisotopic: 205.096359999
Chemical FormulaC9H11N5O
InChI KeyInChIKey=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
Taxonomy
DescriptionThis 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.
KingdomOrganic compounds
Super ClassOrganoheterocyclic compounds
ClassImidazopyrimidines
Sub ClassPurines and purine derivatives
Direct Parent6-alkylaminopurines
Alternative Parents
Substituents
  • 6-alkylaminopurine
  • Dialkylarylamine
  • Aminopyrimidine
  • Imidolactam
  • Pyrimidine
  • Oxazinane
  • Morpholine
  • Heteroaromatic compound
  • Imidazole
  • Azole
  • Tertiary amine
  • Oxacycle
  • Azacycle
  • Ether
  • Dialkyl ether
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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 negatively regulate cell cycle progression during unperturbed cell cycles. This regulation is achieved by a number of mechanisms that together help to preserve the integrity of the genome. Recognizes the ...
Gene Name:
CHEK1
Uniprot ID:
O14757
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 ]
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Drug created on September 15, 2010 15:34 / Updated on September 16, 2013 18:11