NAV

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

Identification

Generic Name
N-METHYL-1-[4-(9H-PURIN-6-YL)PHENYL]METHANAMINE
DrugBank Accession Number
DB07854
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 239.2758
Monoisotopic: 239.117095441
Chemical Formula
C13H13N5
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
UcAMP-dependent protein kinase catalytic subunit alphaNot AvailableHumans
UcAMP-dependent protein kinase inhibitor alphaNot 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 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 / Amine / Aralkylamine / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid / Benzylamine / Heteroaromatic compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
11608401
PubChem Substance
99444325
ChemSpider
9783156
BindingDB
16224
ChEMBL
CHEMBL376388
ZINC
ZINC000016052553
PDBe Ligand
GVI
PDB Entries
2uvy

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 Solubility0.0299 mg/mLALOGPS
logP0.8ALOGPS
logP1.05Chemaxon
logS-3.9ALOGPS
pKa (Strongest Acidic)10.26Chemaxon
pKa (Strongest Basic)9.18Chemaxon
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-MSsplash10-08fr-2690000000-fdf8404a5e1a451ff13a
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-b8ef74251eb6ce4e5cb7
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-2e39804fd034f156e104
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-17d52b09a69639077513
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-000i-0090000000-625577bc27039044e3ec
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0aor-1970000000-6771f187dc126484ccae
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-00ke-5910000000-c5994839368c15544662
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]-151.50505
predicted
DeepCCS 1.0 (2019)
[M+H]+153.86304
predicted
DeepCCS 1.0 (2019)
[M+Na]+159.95619
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. cAMP-dependent protein kinase catalytic subunit alpha
Kind
Protein
Organism
Humans
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. [Article]
Details2. cAMP-dependent protein kinase inhibitor alpha
Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 15, 2010 21:26 / Updated at June 12, 2020 16:52