NAV

4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine

Identification

Generic Name
4-[1-(2,6-dichlorobenzyl)-2-methyl-1H-imidazol-4-yl]pyrimidin-2-amine
DrugBank Accession Number
DB08076
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 334.203
Monoisotopic: 333.054800855
Chemical Formula
C15H13Cl2N5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UBiotin carboxylaseNot AvailableEscherichia coli (strain K12)
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 1,2,4-trisubstituted imidazoles. These are imidazoles in which the imidazole ring is substituted at positions 1, 2, and 3.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Imidazoles
Direct Parent
1,2,4-trisubstituted imidazoles
Alternative Parents
Dichlorobenzenes / Aminopyrimidines and derivatives / N-substituted imidazoles / Aryl chlorides / Heteroaromatic compounds / Azacyclic compounds / Primary amines / Organopnictogen compounds / Organochlorides / Hydrocarbon derivatives
Substituents
1,2,4-trisubstituted-imidazole / 1,3-dichlorobenzene / Amine / Aminopyrimidine / Aromatic heteromonocyclic compound / Aryl chloride / Aryl halide / Azacycle / Benzenoid / Chlorobenzene
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
CKSSZTMRRVJNNG-UHFFFAOYSA-N
InChI
InChI=1S/C15H13Cl2N5/c1-9-20-14(13-5-6-19-15(18)21-13)8-22(9)7-10-11(16)3-2-4-12(10)17/h2-6,8H,7H2,1H3,(H2,18,19,21)
IUPAC Name
4-{1-[(2,6-dichlorophenyl)methyl]-2-methyl-1H-imidazol-4-yl}pyrimidin-2-amine
SMILES
CC1=NC(=CN1CC1=C(Cl)C=CC=C1Cl)C1=NC(N)=NC=C1

References

General References
Not Available
PubChem Compound
2766552
PubChem Substance
99444547
ChemSpider
2047177
BindingDB
32647
ZINC
ZINC000002557486
PDBe Ligand
L23
PDB Entries
2w71

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 Solubility0.0327 mg/mLALOGPS
logP3.53ALOGPS
logP3.48Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)16.29Chemaxon
pKa (Strongest Basic)3.62Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area69.62 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity88.28 m3·mol-1Chemaxon
Polarizability33.07 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+0.9572
Caco-2 permeable+0.7038
P-glycoprotein substrateNon-substrate0.5816
P-glycoprotein inhibitor INon-inhibitor0.9243
P-glycoprotein inhibitor IINon-inhibitor0.588
Renal organic cation transporterInhibitor0.5
CYP450 2C9 substrateNon-substrate0.8331
CYP450 2D6 substrateNon-substrate0.8588
CYP450 3A4 substrateNon-substrate0.5539
CYP450 1A2 substrateInhibitor0.8305
CYP450 2C9 inhibitorNon-inhibitor0.6403
CYP450 2D6 inhibitorInhibitor0.7104
CYP450 2C19 inhibitorNon-inhibitor0.5065
CYP450 3A4 inhibitorInhibitor0.5966
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7327
Ames testNon AMES toxic0.5092
CarcinogenicityNon-carcinogens0.883
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5682 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8685
hERG inhibition (predictor II)Non-inhibitor0.5074
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-MSsplash10-0ab9-1911000000-5d0fdb59d9e70ff5dd57
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-6e05e37cd4208dd3e29f
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-001i-0119000000-954ab2f346eca5b1afdd
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001i-0009000000-16cb54b92f254a420975
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-00di-0940000000-43129f39b8fae58be067
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-053r-1109000000-3f600889608171b49f4a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0aor-0931000000-bd1205d541fd067a6703
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]-167.08359
predicted
DeepCCS 1.0 (2019)
[M+H]+169.44159
predicted
DeepCCS 1.0 (2019)
[M+Na]+175.9231
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Biotin carboxylase
Kind
Protein
Organism
Escherichia coli (strain K12)
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
This protein is a component of the acetyl coenzyme A carboxylase complex; first, biotin carboxylase catalyzes the carboxylation of the carrier protein and then the transcarboxylase transfers the ca...
Gene Name
accC
Uniprot ID
P24182
Uniprot Name
Biotin carboxylase
Molecular Weight
49320.32 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 21:28 / Updated at June 12, 2020 16:52