NAV

5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIMIDIN-4-AMINE

Identification

Generic Name
5-CHLORO-6-METHYL-N-(2-PHENYLETHYL)-2-PYRIDIN-2-YLPYRIMIDIN-4-AMINE
DrugBank Accession Number
DB07901
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 324.807
Monoisotopic: 324.114174271
Chemical Formula
C18H17ClN4
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UMethionine aminopeptidase 1Not 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 pyridinylpyrimidines. These are compounds containing a pyridinylpyrimidine skeleton, which consists of a pyridine linked (not fused) to a pyrimidine by a bond.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Pyridinylpyrimidines
Alternative Parents
Secondary alkylarylamines / Halopyrimidines / Aminopyrimidines and derivatives / Pyridines and derivatives / Imidolactams / Benzene and substituted derivatives / Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds
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Substituents
Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Halopyrimidine / Heteroaromatic compound / Hydrocarbon derivative
show 11 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
aminopyrimidine, organochlorine compound, pyrimidylpyridine (CHEBI:47462)
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
HIUOABSWQSUEGK-UHFFFAOYSA-N
InChI
InChI=1S/C18H17ClN4/c1-13-16(19)18(21-12-10-14-7-3-2-4-8-14)23-17(22-13)15-9-5-6-11-20-15/h2-9,11H,10,12H2,1H3,(H,21,22,23)
IUPAC Name
5-chloro-6-methyl-N-(2-phenylethyl)-2-(pyridin-2-yl)pyrimidin-4-amine
SMILES
CC1=C(Cl)C(NCCC2=CC=CC=C2)=NC(=N1)C1=NC=CC=C1

References

General References
Not Available
PubChem Compound
2740174
PubChem Substance
99444372
ChemSpider
2021770
BindingDB
50433375
ChEMBL
CHEMBL472879
ZINC
ZINC000000108774
PDBe Ligand
HM2
PDB Entries
2g6p

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 Solubility0.00831 mg/mLALOGPS
logP4.46ALOGPS
logP4.5Chemaxon
logS-4.6ALOGPS
pKa (Strongest Acidic)17.94Chemaxon
pKa (Strongest Basic)3.33Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area50.7 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity104.88 m3·mol-1Chemaxon
Polarizability35.32 Å3Chemaxon
Number of Rings3Chemaxon
Bioavailability1Chemaxon
Rule of FiveYesChemaxon
Ghose FilterYesChemaxon
Veber's RuleNoChemaxon
MDDR-like RuleNoChemaxon
Predicted ADMET Features
PropertyValueProbability
Human Intestinal Absorption+0.9954
Blood Brain Barrier+0.9303
Caco-2 permeable+0.6198
P-glycoprotein substrateSubstrate0.5078
P-glycoprotein inhibitor INon-inhibitor0.7239
P-glycoprotein inhibitor IINon-inhibitor0.8181
Renal organic cation transporterNon-inhibitor0.5425
CYP450 2C9 substrateNon-substrate0.7612
CYP450 2D6 substrateNon-substrate0.7338
CYP450 3A4 substrateNon-substrate0.5379
CYP450 1A2 substrateInhibitor0.9506
CYP450 2C9 inhibitorNon-inhibitor0.7899
CYP450 2D6 inhibitorNon-inhibitor0.646
CYP450 2C19 inhibitorInhibitor0.6388
CYP450 3A4 inhibitorInhibitor0.6795
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7721
Ames testNon AMES toxic0.6567
CarcinogenicityNon-carcinogens0.8428
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4230 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8367
hERG inhibition (predictor II)Non-inhibitor0.5242
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/MSsplash10-004i-0109000000-dbd7fd5383c198054768
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-00di-0039000000-f5889cfb71870cf30bbb
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-004i-0319000000-3fe574bc496f3bbc62d3
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-9020000000-4c89fb2387c45903b733
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-003u-5962000000-4f232ead0ebf7cdc4cfd
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0kal-5920000000-c42af1b00191febd3d49
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]-171.22197
predicted
DeepCCS 1.0 (2019)
[M+H]+173.57997
predicted
DeepCCS 1.0 (2019)
[M+Na]+180.27719
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Methionine aminopeptidase 1
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Metalloexopeptidase activity
Specific Function
Cotranslationally removes the N-terminal methionine from nascent proteins. The N-terminal methionine is often cleaved when the second residue in the primary sequence is small and uncharged (Met-Ala...
Gene Name
METAP1
Uniprot ID
P53582
Uniprot Name
Methionine aminopeptidase 1
Molecular Weight
43214.885 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