NAV

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

Identification

Generic Name
2-(CYCLOHEXYLMETHYLAMINO)-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZINE-8-CARBONITRILE
DrugBank Accession Number
DB08353
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
3D
Similar Structures
Weight
Average: 347.4169
Monoisotopic: 347.185843707
Chemical Formula
C19H21N7
Synonyms
Not Available

Pharmacology

Indication

Not Available

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Contraindications & Blackbox Warnings
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Pharmacodynamics

Not Available

Mechanism of action
TargetActionsOrganism
UCasein kinase II subunit alphaNot 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 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
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Substituents
1,3,5-triazine / 2,4-diamine-s-triazine / Amine / Amino-1,3,5-triazine / Aminotriazine / Aniline or substituted anilines / Aromatic heteropolycyclic compound / Azacycle / Azole / Benzenoid
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Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
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

References

General References
Not Available
PubChem Compound
24779675
PubChem Substance
99444824
ChemSpider
22377930
BindingDB
50214460
ChEMBL
CHEMBL438303
ZINC
ZINC000016052397
PDBe Ligand
P44
PDB Entries
2pvj

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 Solubility0.024 mg/mLALOGPS
logP3.9ALOGPS
logP4.21Chemaxon
logS-4.2ALOGPS
pKa (Strongest Acidic)14.16Chemaxon
pKa (Strongest Basic)0.3Chemaxon
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

Targets

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Details1. Casein kinase II subunit alpha
Kind
Protein
Organism
Humans
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. [Article]

Drug created at September 15, 2010 21:31 / Updated at June 12, 2020 16:52