NAV

5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)ETHYNYL]PYRIMIDIN-4-AMINE

Identification

Generic Name
5-[4-(DIMETHYLAMINO)PHENYL]-6-[(6-MORPHOLIN-4-YLPYRIDIN-3-YL)ETHYNYL]PYRIMIDIN-4-AMINE
DrugBank Accession Number
DB07280
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 400.4763
Monoisotopic: 400.20115942
Chemical Formula
C23H24N6O
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
UAdenosine kinaseNot 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 dialkylarylamines. These are aliphatic aromatic amines in which the amino group is linked to two aliphatic chains and one aromatic group.
Kingdom
Organic compounds
Super Class
Organic nitrogen compounds
Class
Organonitrogen compounds
Sub Class
Amines
Direct Parent
Dialkylarylamines
Alternative Parents
Aniline and substituted anilines / Aminopyrimidines and derivatives / Aminopyridines and derivatives / Morpholines / Imidolactams / Heteroaromatic compounds / Oxacyclic compounds / Dialkyl ethers / Azacyclic compounds / Primary amines
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Substituents
Aminopyridine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteromonocyclic compound / Azacycle / Benzenoid / Dialkyl ether / Dialkylarylamine / Ether / Heteroaromatic compound
show 13 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
aminopyrimidine, morpholines, acetylenic compound, aminopyridine (CHEBI:40297)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
AINVOEOJEKKMKB-UHFFFAOYSA-N
InChI
InChI=1S/C23H24N6O/c1-28(2)19-7-5-18(6-8-19)22-20(26-16-27-23(22)24)9-3-17-4-10-21(25-15-17)29-11-13-30-14-12-29/h4-8,10,15-16H,11-14H2,1-2H3,(H2,24,26,27)
IUPAC Name
5-[4-(dimethylamino)phenyl]-6-{2-[6-(morpholin-4-yl)pyridin-3-yl]ethynyl}pyrimidin-4-amine
SMILES
CN(C)C1=CC=C(C=C1)C1=C(N=CN=C1N)C#CC1=CC=C(N=C1)N1CCOCC1

References

General References
Not Available
PubChem Compound
11987868
PubChem Substance
99443751
ChemSpider
10160341
BindingDB
14488
ChEMBL
CHEMBL216697
ZINC
ZINC000020149029
PDBe Ligand
89I
PDB Entries
2i6b

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 Solubility0.0176 mg/mLALOGPS
logP3ALOGPS
logP3.34Chemaxon
logS-4.4ALOGPS
pKa (Strongest Basic)4.92Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area80.4 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity116.43 m3·mol-1Chemaxon
Polarizability44.37 Å3Chemaxon
Number of Rings4Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9902
Blood Brain Barrier+0.9388
Caco-2 permeable+0.6021
P-glycoprotein substrateSubstrate0.5577
P-glycoprotein inhibitor INon-inhibitor0.9334
P-glycoprotein inhibitor IINon-inhibitor0.937
Renal organic cation transporterNon-inhibitor0.5658
CYP450 2C9 substrateNon-substrate0.8321
CYP450 2D6 substrateNon-substrate0.6805
CYP450 3A4 substrateSubstrate0.5361
CYP450 1A2 substrateInhibitor0.7523
CYP450 2C9 inhibitorNon-inhibitor0.8819
CYP450 2D6 inhibitorNon-inhibitor0.736
CYP450 2C19 inhibitorNon-inhibitor0.6764
CYP450 3A4 inhibitorInhibitor0.566
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6314
Ames testNon AMES toxic0.6637
CarcinogenicityNon-carcinogens0.8977
BiodegradationNot ready biodegradable0.9958
Rat acute toxicity2.4310 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.826
hERG inhibition (predictor II)Inhibitor0.6654
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/MSsplash10-0udi-0000900000-1a2bed9d3cd40f75afbd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0002-0009000000-bd9ffa05c0aa23813702
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0007900000-de3875805c87ee51df12
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0595-0009000000-d08a17448592dd3858a7
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0a4i-0019100000-54f135f7f1d770e79a17
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0536-1039000000-c22b0fc7675724c08254
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]-192.77464
predicted
DeepCCS 1.0 (2019)
[M+H]+195.13264
predicted
DeepCCS 1.0 (2019)
[M+Na]+201.97191
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Adenosine kinase
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Poly(a) rna binding
Specific Function
ATP dependent phosphorylation of adenosine and other related nucleoside analogs to monophosphate derivatives. Serves as a potential regulator of concentrations of extracellular adenosine and intrac...
Gene Name
ADK
Uniprot ID
P55263
Uniprot Name
Adenosine kinase
Molecular Weight
40545.075 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 21:20 / Updated at June 12, 2020 16:52