N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine

Identification

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Name
N-anthracen-2-yl-5-methyl[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
Accession Number
DB08006
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 325.3666
Monoisotopic: 325.132745505
Chemical Formula
C20H15N5
InChI Key
OXYDLVAOXASTMW-UHFFFAOYSA-N
InChI
InChI=1S/C20H15N5/c1-13-8-19(25-20(23-13)21-12-22-25)24-18-7-6-16-9-14-4-2-3-5-15(14)10-17(16)11-18/h2-12,24H,1H3
IUPAC Name
N-(anthracen-2-yl)-5-methyl-[1,2,4]triazolo[1,5-a]pyrimidin-7-amine
SMILES
CC1=NC2=NC=NN2C(NC2=CC3=CC4=CC=CC=C4C=C3C=C2)=C1

Pharmacology

Indication
Not Available
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24882195
PubChem Substance
99444477
ChemSpider
24697180
BindingDB
24413
ChEMBL
CHEMBL475814
HET
J4Z
PDB Entries
3i68

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.00296 mg/mLALOGPS
logP4.3ALOGPS
logP3.85ChemAxon
logS-5ALOGPS
pKa (Strongest Acidic)18.44ChemAxon
pKa (Strongest Basic)0.33ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area55.11 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity108.84 m3·mol-1ChemAxon
Polarizability35.93 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9483
Caco-2 permeable+0.7009
P-glycoprotein substrateNon-substrate0.6933
P-glycoprotein inhibitor INon-inhibitor0.8183
P-glycoprotein inhibitor IINon-inhibitor0.7188
Renal organic cation transporterNon-inhibitor0.711
CYP450 2C9 substrateNon-substrate0.8248
CYP450 2D6 substrateNon-substrate0.8895
CYP450 3A4 substrateNon-substrate0.6138
CYP450 1A2 substrateInhibitor0.9101
CYP450 2C9 inhibitorNon-inhibitor0.953
CYP450 2D6 inhibitorNon-inhibitor0.9147
CYP450 2C19 inhibitorNon-inhibitor0.8079
CYP450 3A4 inhibitorNon-inhibitor0.8058
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5176
Ames testAMES toxic0.6819
CarcinogenicityNon-carcinogens0.9022
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3092 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7359
hERG inhibition (predictor II)Non-inhibitor0.9263
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-MSNot Available
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSNot Available
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSNot Available

Taxonomy

Description
This compound belongs to the class of organic compounds known as anthracenes. These are organic compounds containing a system of three linearly fused benzene rings.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Anthracenes
Sub Class
Not Available
Direct Parent
Anthracenes
Alternative Parents
Triazolopyrimidines / Aminopyrimidines and derivatives / Triazoles / Heteroaromatic compounds / Secondary amines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
Substituents
Anthracene / Triazolopyrimidine / Aminopyrimidine / Pyrimidine / Azole / Triazole / 1,2,4-triazole / Heteroaromatic compound / Secondary amine / Organoheterocyclic compound
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

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. [PubMed:10592235]

Drug created on September 15, 2010 15:27 / Updated on June 04, 2019 06:50