NAV

5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Identification

Generic Name
5-methyl-N-[4-(trifluoromethyl)phenyl][1,2,4]triazolo[1,5-a]pyrimidin-7-amine
DrugBank Accession Number
DB08008
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 293.2472
Monoisotopic: 293.08882996
Chemical Formula
C13H10F3N5
Synonyms
Not Available
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Pharmacology

Indication

Not Available

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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UDihydroorotate dehydrogenase (quinone), mitochondrialNot 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 trifluoromethylbenzenes. These are organofluorine compounds that contain a benzene ring substituted with one or more trifluoromethyl groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Trifluoromethylbenzenes
Direct Parent
Trifluoromethylbenzenes
Alternative Parents
Triazolopyrimidines / Aniline and substituted anilines / Aminopyrimidines and derivatives / Triazoles / Heteroaromatic compounds / Secondary amines / Azacyclic compounds / Organopnictogen compounds / Organofluorides / Hydrocarbon derivatives
show 1 more
Substituents
1,2,4-triazole / Alkyl fluoride / Alkyl halide / Amine / Aminopyrimidine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Azole / Heteroaromatic compound
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
A94AKH2DCP
CAS number
Not Available
InChI Key
LRHHXKBKRNNFRV-UHFFFAOYSA-N
InChI
InChI=1S/C13H10F3N5/c1-8-6-11(21-12(19-8)17-7-18-21)20-10-4-2-9(3-5-10)13(14,15)16/h2-7,20H,1H3
IUPAC Name
5-methyl-N-[4-(trifluoromethyl)phenyl]-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILES
CC1=NC2=NC=NN2C(NC2=CC=C(C=C2)C(F)(F)F)=C1

References

General References
Not Available
PubChem Compound
25263414
PubChem Substance
99444479
ChemSpider
24608639
BindingDB
28817
ChEMBL
CHEMBL492529
ZINC
ZINC000040423124
PDBe Ligand
J5Z
PDB Entries
3i6r

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 Solubility0.0843 mg/mLALOGPS
logP2.8ALOGPS
logP2.75Chemaxon
logS-3.5ALOGPS
pKa (Strongest Acidic)18.1Chemaxon
pKa (Strongest Basic)-0.22Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count4Chemaxon
Hydrogen Donor Count1Chemaxon
Polar Surface Area55.11 Å2Chemaxon
Rotatable Bond Count3Chemaxon
Refractivity81.91 m3·mol-1Chemaxon
Polarizability26.31 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+0.9493
Caco-2 permeable+0.6145
P-glycoprotein substrateNon-substrate0.694
P-glycoprotein inhibitor INon-inhibitor0.7168
P-glycoprotein inhibitor IIInhibitor0.5771
Renal organic cation transporterNon-inhibitor0.7515
CYP450 2C9 substrateNon-substrate0.8332
CYP450 2D6 substrateNon-substrate0.8753
CYP450 3A4 substrateNon-substrate0.5473
CYP450 1A2 substrateInhibitor0.9096
CYP450 2C9 inhibitorNon-inhibitor0.8415
CYP450 2D6 inhibitorNon-inhibitor0.8781
CYP450 2C19 inhibitorNon-inhibitor0.5092
CYP450 3A4 inhibitorNon-inhibitor0.6577
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5817
Ames testAMES toxic0.6054
CarcinogenicityNon-carcinogens0.8681
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6882 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9384
hERG inhibition (predictor II)Non-inhibitor0.8256
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-MSsplash10-00xr-0290000000-c7cf4329ebb6f3d23975
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-2383351569c7ea75d93e
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-2f292db25a49b3c44254
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-321256242bbbaee734df
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0006-0090000000-45ab0a2ad4730f5c4037
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0zml-1890000000-2554ef94be21ca9009b3
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0a4i-0090000000-94d58d250f8283e28a74
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]-165.8799
predicted
DeepCCS 1.0 (2019)
[M+H]+168.2379
predicted
DeepCCS 1.0 (2019)
[M+Na]+174.33104
predicted
DeepCCS 1.0 (2019)

Targets

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Details1. Dihydroorotate dehydrogenase (quinone), mitochondrial
Kind
Protein
Organism
Humans
Pharmacological action
Unknown
General Function
Ubiquinone binding
Specific Function
Catalyzes the conversion of dihydroorotate to orotate with quinone as electron acceptor.
Gene Name
DHODH
Uniprot ID
Q02127
Uniprot Name
Dihydroorotate dehydrogenase (quinone), mitochondrial
Molecular Weight
42866.93 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 21:27 / Updated at June 12, 2020 16:52