N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE

Identification

Generic Name
N-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE
DrugBank Accession Number
DB08362
Background

Not Available

Type
Small Molecule
Groups
Experimental
Structure
Weight
Average: 384.394
Monoisotopic: 384.144707174
Chemical Formula
C20H16N8O
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 acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Acetanilides
Alternative Parents
N-acetylarylamines / Pyrazolo[1,5-a][1,3,5]triazines / Pyrazolotriazines / 1,3,5-triazine-2,4-diamines / Aniline and substituted anilines / 1,3,5-triazines / Heteroaromatic compounds / Acetamides / Pyrazoles / Secondary carboxylic acid amides
show 8 more
Substituents
1,3,5-triazine / 2,4-diamine-s-triazine / Acetamide / Acetanilide / Amine / Amino acid or derivatives / Amino-1,3,5-triazine / Aminotriazine / Aniline or substituted anilines / Aromatic heteropolycyclic compound
show 24 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available
Affected organisms
Not Available

Chemical Identifiers

UNII
Not Available
CAS number
Not Available
InChI Key
QVKXQLGRDOMAGC-UHFFFAOYSA-N
InChI
InChI=1S/C20H16N8O/c1-13(29)23-16-8-5-9-17(10-16)24-19-26-18-14(11-21)12-22-28(18)20(27-19)25-15-6-3-2-4-7-15/h2-10,12H,1H3,(H,23,29)(H2,24,25,26,27)
IUPAC Name
N-(3-{[8-cyano-4-(phenylamino)pyrazolo[1,5-a][1,3,5]triazin-2-yl]amino}phenyl)acetamide
SMILES
CC(=O)NC1=CC=CC(NC2=NC3=C(C=NN3C(NC3=CC=CC=C3)=N2)C#N)=C1

References

General References
Not Available
PubChem Compound
23656870
PubChem Substance
99444833
ChemSpider
22377934
BindingDB
50214473
ChEMBL
CHEMBL230354
ZINC
ZINC000016052402
PDBe Ligand
P63
PDB Entries
2pvn

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 Solubility0.035 mg/mLALOGPS
logP2.71ALOGPS
logP3.3Chemaxon
logS-4ALOGPS
pKa (Strongest Acidic)11.68Chemaxon
pKa (Strongest Basic)0.065Chemaxon
Physiological Charge0Chemaxon
Hydrogen Acceptor Count7Chemaxon
Hydrogen Donor Count3Chemaxon
Polar Surface Area120.03 Å2Chemaxon
Rotatable Bond Count5Chemaxon
Refractivity119.92 m3·mol-1Chemaxon
Polarizability40.06 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+0.9286
Caco-2 permeable+0.5376
P-glycoprotein substrateNon-substrate0.6972
P-glycoprotein inhibitor INon-inhibitor0.5548
P-glycoprotein inhibitor IIInhibitor0.6157
Renal organic cation transporterNon-inhibitor0.8276
CYP450 2C9 substrateNon-substrate0.811
CYP450 2D6 substrateNon-substrate0.8538
CYP450 3A4 substrateNon-substrate0.5173
CYP450 1A2 substrateInhibitor0.6484
CYP450 2C9 inhibitorNon-inhibitor0.6131
CYP450 2D6 inhibitorNon-inhibitor0.9253
CYP450 2C19 inhibitorNon-inhibitor0.6609
CYP450 3A4 inhibitorNon-inhibitor0.7998
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5933
Ames testNon AMES toxic0.5352
CarcinogenicityNon-carcinogens0.8753
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5309 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.922
hERG inhibition (predictor II)Non-inhibitor0.8657
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/MSsplash10-000i-0009000000-838d4aea9a131dbbbbe0
Predicted MS/MS Spectrum - 10V, Negative (Annotated)Predicted LC-MS/MSsplash10-001l-0009000000-2896658ac45710888156
Predicted MS/MS Spectrum - 20V, Positive (Annotated)Predicted LC-MS/MSsplash10-0006-0009000000-f5f1bcde806eb5dec166
Predicted MS/MS Spectrum - 20V, Negative (Annotated)Predicted LC-MS/MSsplash10-0159-0009000000-f5a754348ef7571475b1
Predicted MS/MS Spectrum - 40V, Positive (Annotated)Predicted LC-MS/MSsplash10-014i-0239000000-4aacbe998f7210ea40ed
Predicted MS/MS Spectrum - 40V, Negative (Annotated)Predicted LC-MS/MSsplash10-0600-2975000000-98a7e08c5ae77cd5afd2
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]-191.51431
predicted
DeepCCS 1.0 (2019)
[M+H]+193.8723
predicted
DeepCCS 1.0 (2019)
[M+Na]+200.45842
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 21:31 / Updated at June 12, 2020 16:52