N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE

Identification

Name
N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE
Accession Number
DB07854
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: 239.2758
Monoisotopic: 239.117095441
Chemical Formula
C13H13N5
InChI Key
VRGSDHJXBVCQEL-UHFFFAOYSA-N
InChI
InChI=1S/C13H13N5/c1-14-6-9-2-4-10(5-3-9)11-12-13(17-7-15-11)18-8-16-12/h2-5,7-8,14H,6H2,1H3,(H,15,16,17,18)
IUPAC Name
methyl({[4-(9H-purin-6-yl)phenyl]methyl})amine
SMILES
CNCC1=CC=C(C=C1)C1=NC=NC2=C1N=CN2

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UcAMP-dependent protein kinase catalytic subunit alphaNot AvailableHuman
UcAMP-dependent protein kinase inhibitor alphaNot 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
11608401
PubChem Substance
99444325
ChemSpider
9783156
BindingDB
16224
ChEMBL
CHEMBL376388
HET
GVI
PDB Entries
2uvy

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 Solubility0.0299 mg/mLALOGPS
logP0.8ALOGPS
logP0.99ChemAxon
logS-3.9ALOGPS
pKa (Strongest Acidic)10.3ChemAxon
pKa (Strongest Basic)9.44ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area66.49 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity69.6 m3·mol-1ChemAxon
Polarizability25.99 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+0.9263
Caco-2 permeable-0.647
P-glycoprotein substrateSubstrate0.6245
P-glycoprotein inhibitor INon-inhibitor0.825
P-glycoprotein inhibitor IINon-inhibitor0.5382
Renal organic cation transporterNon-inhibitor0.5464
CYP450 2C9 substrateNon-substrate0.8274
CYP450 2D6 substrateNon-substrate0.7592
CYP450 3A4 substrateNon-substrate0.6422
CYP450 1A2 substrateInhibitor0.8465
CYP450 2C9 inhibitorNon-inhibitor0.927
CYP450 2D6 inhibitorNon-inhibitor0.7312
CYP450 2C19 inhibitorNon-inhibitor0.8394
CYP450 3A4 inhibitorInhibitor0.7672
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.662
Ames testAMES toxic0.5236
CarcinogenicityNon-carcinogens0.9393
BiodegradationNot ready biodegradable0.9933
Rat acute toxicity2.5852 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9168
hERG inhibition (predictor II)Non-inhibitor0.5663
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 phenylpyrimidines. These are polycyclic aromatic compounds containing a benzene ring linked to a pyrimidine ring through a CC or CN bond. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Phenylpyrimidines
Alternative Parents
Purines and purine derivatives / Phenylmethylamines / Benzylamines / Aralkylamines / Imidazoles / Heteroaromatic compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
4-phenylpyrimidine / 5-phenylpyrimidine / Imidazopyrimidine / Purine / Benzylamine / Phenylmethylamine / Aralkylamine / Monocyclic benzene moiety / Benzenoid / Heteroaromatic compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Ubiquitin protein ligase binding
Specific Function
Phosphorylates a large number of substrates in the cytoplasm and the nucleus. Regulates the abundance of compartmentalized pools of its regulatory subunits through phosphorylation of PJA2 which bin...
Gene Name
PRKACA
Uniprot ID
P17612
Uniprot Name
cAMP-dependent protein kinase catalytic subunit alpha
Molecular Weight
40589.38 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein kinase a catalytic subunit binding
Specific Function
Extremely potent competitive inhibitor of cAMP-dependent protein kinase activity, this protein interacts with the catalytic subunit of the enzyme after the cAMP-induced dissociation of its regulato...
Gene Name
PKIA
Uniprot ID
P61925
Uniprot Name
cAMP-dependent protein kinase inhibitor alpha
Molecular Weight
7988.435 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 15:26 / Updated on December 01, 2017 15:56