N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE

Identification

Generic Name
N,N'-DIPHENYLPYRAZOLO[1,5-A][1,3,5]TRIAZINE-2,4-DIAMINE
DrugBank Accession Number
DB08340
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 302.3333
Monoisotopic: 302.127994478
Chemical Formula
C17H14N6
Synonyms
Not Available

Pharmacology

Indication

Not Available

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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 / 1,3,5-triazines / Pyrazoles / Heteroaromatic compounds / Secondary amines / Azacyclic compounds / Organopnictogen compounds / Hydrocarbon derivatives
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
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
LLYYAUZAGCZEKV-UHFFFAOYSA-N
InChI
InChI=1S/C17H14N6/c1-3-7-13(8-4-1)19-16-21-15-11-12-18-23(15)17(22-16)20-14-9-5-2-6-10-14/h1-12H,(H2,19,20,21,22)
IUPAC Name
N2,N4-diphenylpyrazolo[1,5-a][1,3,5]triazine-2,4-diamine
SMILES
N(C1=CC=CC=C1)C1=NC2=CC=NN2C(NC2=CC=CC=C2)=N1

References

General References
Not Available
PubChem Compound
24779674
PubChem Substance
99444811
ChemSpider
22377916
BindingDB
50214472
ChEMBL
CHEMBL231095
ZINC
ZINC000016052396
PDBe Ligand
P19
PDB Entries
2pvh

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 Solubility0.0147 mg/mLALOGPS
logP3.51ALOGPS
logP4.21Chemaxon
logS-4.3ALOGPS
pKa (Strongest Acidic)12.22Chemaxon
pKa (Strongest Basic)1.12Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count5Chemaxon
Hydrogen Donor Count2Chemaxon
Polar Surface Area67.14 Å2Chemaxon
Rotatable Bond Count4Chemaxon
Refractivity99.34 m3·mol-1Chemaxon
Polarizability32.15 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+0.9236
Caco-2 permeable+0.6372
P-glycoprotein substrateNon-substrate0.6908
P-glycoprotein inhibitor INon-inhibitor0.8224
P-glycoprotein inhibitor IINon-inhibitor0.6023
Renal organic cation transporterNon-inhibitor0.7296
CYP450 2C9 substrateNon-substrate0.87
CYP450 2D6 substrateNon-substrate0.8816
CYP450 3A4 substrateNon-substrate0.6691
CYP450 1A2 substrateInhibitor0.8881
CYP450 2C9 inhibitorNon-inhibitor0.8188
CYP450 2D6 inhibitorNon-inhibitor0.9322
CYP450 2C19 inhibitorNon-inhibitor0.6546
CYP450 3A4 inhibitorNon-inhibitor0.7786
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5201
Ames testNon AMES toxic0.7171
CarcinogenicityNon-carcinogens0.8797
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.3538 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7997
hERG inhibition (predictor II)Non-inhibitor0.8574
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-MSsplash10-0fa9-3592000000-7c63c2480cf4d802d991
Predicted MS/MS Spectrum - 10V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-1bf267d5a8e4e88bb59b
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-4d460ffe98c8908b9778
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0udi-0109000000-26ac39d48da74b213623
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0udi-0009000000-6b8e236b061fce239809
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0gb9-1933000000-3d01883dc40349c04454
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-0wmr-0590000000-096761f791dce58ec755
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]-165.47812
predicted
DeepCCS 1.0 (2019)
[M+H]+167.8361
predicted
DeepCCS 1.0 (2019)
[M+Na]+173.92928
predicted
DeepCCS 1.0 (2019)

Targets

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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 21:30 / Updated at June 12, 2020 16:52