2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE

Identification

Name
2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
Accession Number
DB08353
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: 347.4169
Monoisotopic: 347.185843707
Chemical Formula
C19H21N7
InChI Key
NCVMTHVSAJMOPI-UHFFFAOYSA-N
InChI
InChI=1S/C19H21N7/c20-11-15-13-22-26-17(15)24-18(21-12-14-7-3-1-4-8-14)25-19(26)23-16-9-5-2-6-10-16/h2,5-6,9-10,13-14H,1,3-4,7-8,12H2,(H2,21,23,24,25)
IUPAC Name
2-[(cyclohexylmethyl)amino]-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazine-8-carbonitrile
SMILES
N#CC1=C2N=C(NCC3CCCCC3)N=C(NC3=CC=CC=C3)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
24779675
PubChem Substance
99444824
ChemSpider
22377930
BindingDB
50214460
ChEMBL
CHEMBL438303
HET
P44
PDB Entries
2pvj

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 Solubility0.024 mg/mLALOGPS
logP3.9ALOGPS
logP4.21ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)14.03ChemAxon
pKa (Strongest Basic)1.73ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area90.93 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity112.51 m3·mol-1ChemAxon
Polarizability37.83 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.917
Caco-2 permeable-0.5905
P-glycoprotein substrateNon-substrate0.5484
P-glycoprotein inhibitor INon-inhibitor0.6316
P-glycoprotein inhibitor IIInhibitor0.9151
Renal organic cation transporterInhibitor0.5759
CYP450 2C9 substrateNon-substrate0.8778
CYP450 2D6 substrateNon-substrate0.7935
CYP450 3A4 substrateNon-substrate0.6395
CYP450 1A2 substrateInhibitor0.6748
CYP450 2C9 inhibitorNon-inhibitor0.6743
CYP450 2D6 inhibitorNon-inhibitor0.6694
CYP450 2C19 inhibitorNon-inhibitor0.7357
CYP450 3A4 inhibitorNon-inhibitor0.8783
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.5958
Ames testNon AMES toxic0.6698
CarcinogenicityNon-carcinogens0.9005
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5848 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Strong inhibitor0.6694
hERG inhibition (predictor II)Non-inhibitor0.6164
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 / Heteroaromatic compounds / Nitriles / Azacyclic compounds
show 2 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 15 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 15:31 / Updated on December 01, 2017 16:03