4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE

Identification

Name
4-(2-(1H-IMIDAZOL-4-YL)ETHYLAMINO)-2-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
Accession Number
DB08345
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: 345.3613
Monoisotopic: 345.145041525
Chemical Formula
C17H15N9
InChI Key
IWUUKHQIKFHWIW-UHFFFAOYSA-N
InChI
InChI=1S/C17H15N9/c18-8-12-9-22-26-15(12)24-16(23-13-4-2-1-3-5-13)25-17(26)20-7-6-14-10-19-11-21-14/h1-5,9-11H,6-7H2,(H,19,21)(H2,20,23,24,25)
IUPAC Name
4-{[2-(1H-imidazol-5-yl)ethyl]amino}-2-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILES
N#CC1=C2N=C(NC3=CC=CC=C3)N=C(NCCC3=CN=CN3)N2N=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCasein kinase II subunit alphaNot AvailableHuman
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
24779678
PubChem Substance
99444816
ChemSpider
22377920
BindingDB
50214475
ChEMBL
CHEMBL389767
HET
P29
PDB Entries
2pvm

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 Solubility0.0591 mg/mLALOGPS
logP1.53ALOGPS
logP1.68ChemAxon
logS-3.8ALOGPS
pKa (Strongest Acidic)11.85ChemAxon
pKa (Strongest Basic)7.29ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area119.61 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity109.08 m3·mol-1ChemAxon
Polarizability35.43 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.8904
Caco-2 permeable-0.5458
P-glycoprotein substrateNon-substrate0.5255
P-glycoprotein inhibitor INon-inhibitor0.6165
P-glycoprotein inhibitor IIInhibitor0.8146
Renal organic cation transporterInhibitor0.5726
CYP450 2C9 substrateNon-substrate0.88
CYP450 2D6 substrateNon-substrate0.792
CYP450 3A4 substrateNon-substrate0.5916
CYP450 1A2 substrateInhibitor0.894
CYP450 2C9 inhibitorNon-inhibitor0.6963
CYP450 2D6 inhibitorNon-inhibitor0.6044
CYP450 2C19 inhibitorNon-inhibitor0.5
CYP450 3A4 inhibitorNon-inhibitor0.6673
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5096
Ames testNon AMES toxic0.6978
CarcinogenicityNon-carcinogens0.8628
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.6175 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.522
hERG inhibition (predictor II)Non-inhibitor0.7191
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/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 pyrazolotriazines. These are compounds containing a pyrazolotriazine skeleton, which consists of a pyrazole fused to a triazine. Pyrazole is 5-membered ring consisting of three carbon atoms and two adjacent nitrogen centers. Triazine is a 6-membered ring consisting of three carbon atoms and three nitrogen centers.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Pyrazolotriazines
Sub Class
Not Available
Direct Parent
Pyrazolotriazines
Alternative Parents
Pyrazolo[1,5-a][1,3,5]triazines / Aniline and substituted anilines / 1,3,5-triazine-2,4-diamines / Secondary alkylarylamines / N-aliphatic s-triazines / 1,3,5-triazines / Pyrazoles / Imidazoles / Heteroaromatic compounds / Nitriles
show 3 more
Substituents
Pyrazolo[1,5-a][1,3,5]triazine / Pyrazolotriazine / 2,4-diamine-s-triazine / Aniline or substituted anilines / Amino-1,3,5-triazine / Aminotriazine / N-aliphatic s-triazine / Secondary aliphatic/aromatic amine / Monocyclic benzene moiety / 1,3,5-triazine
show 16 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Catalytic subunit of a constitutively active serine/threonine-protein kinase complex that phosphorylates a large number of substrates containing acidic residues C-terminal to the phosphorylated ser...
Gene Name
CSNK2A1
Uniprot ID
P68400
Uniprot Name
Casein kinase II subunit alpha
Molecular Weight
45143.25 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 15:30 / Updated on December 01, 2017 16:03