Identification
NameN-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE
Accession NumberDB07854
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 239.2758
Monoisotopic: 239.117095441
Chemical FormulaC13H13N5
InChI KeyVRGSDHJXBVCQEL-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
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
cAMP-dependent protein kinase catalytic subunit alphaProteinunknownNot AvailableHumanP17612 details
cAMP-dependent protein kinase inhibitor alphaProteinunknownNot AvailableHumanP61925 details
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot 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
SpectraNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities 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.
KingdomChemical entities
Super ClassOrganic compounds
ClassOrganoheterocyclic compounds
Sub ClassDiazines
Direct ParentPhenylpyrimidines
Alternative ParentsPurines and purine derivatives / Phenylmethylamines / Benzylamines / Aralkylamines / Imidazoles / Heteroaromatic compounds / Dialkylamines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents4-phenylpyrimidine / 5-phenylpyrimidine / Imidazopyrimidine / Purine / Benzylamine / Phenylmethylamine / Aralkylamine / Monocyclic benzene moiety / Benzenoid / Heteroaromatic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot 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 binds and ubiquitinates these subunits, leading to their subsequent proteolysis. Phosphorylates CDC25B, ABL1, NFKB1, CLDN3, PSMC5/RPT6, PJA2, RYR2, RORA and VASP. RORA is activated by phosphorylation. Re...
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 regulatory chains.
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 June 11, 2017 21:12