NAV

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

Identification

Generic Name
6-MORPHOLIN-4-YL-9H-PURINE
DrugBank Accession Number
DB08780
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 205.2165
Monoisotopic: 205.096359999
Chemical Formula
C9H11N5O
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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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
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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 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 / Aminopyrimidine / Aromatic heteropolycyclic compound / Azacycle / Azole / Dialkyl ether / Dialkylarylamine / Ether / Heteroaromatic compound / Hydrocarbon derivative
show 11 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
89VN5RQ48X
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
76098
PubChem Substance
99445251
ChemSpider
68584
BindingDB
33210
ChEMBL
CHEMBL271138
ZINC
ZINC000018107770
PDBe Ligand
ZYU
PDB Entries
2wmu

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 Solubility3.57 mg/mLALOGPS
logP0.23ALOGPS
logP0.19Chemaxon
logS-1.8ALOGPS
pKa (Strongest Acidic)9.84Chemaxon
pKa (Strongest Basic)3.85Chemaxon
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-MSsplash10-01t9-1900000000-8b342748261f00a6a5b9
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-c5d9f4abf687dab44120
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0090000000-67d169713dba3acc0daf
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-01553909f0950d56dcb7
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0590000000-f4d20de5cd3da173cf6d
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-03fr-1900000000-fe95d256ff38b0f27ba6
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-02u1-1900000000-610ad810feafea9e648f
Predicted 1H NMR Spectrum1D NMRNot Applicable
Predicted 13C NMR Spectrum1D NMRNot Applicable
Chromatographic Properties
Collision Cross Sections (CCS)
AdductCCS Value (Å2)Source typeSource
[M-H]-146.3920964
predicted
DarkChem Lite v0.1.0
[M-H]-137.72127
predicted
DeepCCS 1.0 (2019)
[M+H]+147.3220964
predicted
DarkChem Lite v0.1.0
[M+H]+140.37325
predicted
DeepCCS 1.0 (2019)
[M+Na]+147.1283964
predicted
DarkChem Lite v0.1.0
[M+Na]+149.28093
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Serine/threonine-protein kinase Chk1
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 at September 15, 2010 21:34 / Updated at June 12, 2020 16:52