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Identification
NameN-(3-(8-CYANO-4-(PHENYLAMINO)PYRAZOLO[1,5-A][1,3,5]TRIAZIN-2-YLAMINO)PHENYL)ACETAMIDE
Accession NumberDB08362
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External Identifiers Not Available
Approved Prescription ProductsNot Available
Approved Generic Prescription ProductsNot Available
Approved Over the Counter ProductsNot Available
Unapproved/Other Products Not Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 384.394
Monoisotopic: 384.144707174
Chemical FormulaC20H16N8O
InChI KeyInChIKey=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
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as acetanilides. These are organic compounds containing an acetamide group conjugated to a phenyl group.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassAnilides
Direct ParentAcetanilides
Alternative Parents
Substituents
  • N-arylamide
  • Acetanilide
  • Pyrazolotriazine
  • Amino-1,3,5-triazine
  • 1,3,5-triazine
  • Triazine
  • Heteroaromatic compound
  • Acetamide
  • Pyrazole
  • Azole
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Nitrile
  • Carbonitrile
  • Carboxylic acid derivative
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Organooxygen compound
  • Organonitrogen compound
  • Carbonyl group
  • Amine
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External DescriptorsNot Available
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
Related Articles
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
MetabolismNot Available
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
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 )
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.035 mg/mLALOGPS
logP2.71ALOGPS
logP3.3ChemAxon
logS-4ALOGPS
pKa (Strongest Acidic)11.45ChemAxon
pKa (Strongest Basic)0.62ChemAxon
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 RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot 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 serine or threonine. Regulates numerous cellular processes, such as cell cycle progression, apoptosis and transcription, as well as viral infection. May act as a regulatory node which integrates and coor...
Gene Name:
CSNK2A1
Uniprot ID:
P68400
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 ]
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Drug created on September 15, 2010 15:31 / Updated on September 16, 2013 18:09