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Identification
Name19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one
Accession NumberDB08338
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: 363.4163
Monoisotopic: 363.180758329
Chemical FormulaC19H21N7O
InChI KeyInChIKey=HIJNSOUPEZHEMC-UHFFFAOYSA-N
InChI
InChI=1S/C19H21N7O/c27-16-7-2-1-4-12-11-20-26-17(12)24-18(25-19(26)23-13-8-9-13)22-15-6-3-5-14(10-15)21-16/h3,5-6,10-11,13H,1-2,4,7-9H2,(H,21,27)(H2,22,23,24,25)
IUPAC Name
18-(cyclopropylamino)-2,8,16,17,19,20-hexaazatetracyclo[12.5.2.1³,⁷.0¹⁷,²¹]docosa-1(20),3(22),4,6,14(21),15,18-heptaen-9-one
SMILES
O=C1CCCCC2=C3N=C(NC4=CC(N1)=CC=C4)N=C(NC1CC1)N3N=C2
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as macrolactams. These are cyclic amides of amino carboxylic acids, having a 1-azacycloalkan-2-one structure, or analogues having unsaturation or heteroatoms replacing one or more carbon atoms of the ring. They are nitrogen analogues (the a nitrogen atom replacing the o atom of the cyclic carboxylic acid group ) of the naturally occurring macrolides.
KingdomOrganic compounds
Super ClassPhenylpropanoids and polyketides
ClassMacrolactams
Sub ClassNot Available
Direct ParentMacrolactams
Alternative Parents
Substituents
  • Macrolactam
  • N-aliphatic s-triazine
  • Secondary aliphatic/aromatic amine
  • Amino-1,3,5-triazine
  • 1,3,5-triazine
  • Benzenoid
  • Triazine
  • Heteroaromatic compound
  • Pyrazole
  • Azole
  • Secondary carboxylic acid amide
  • Lactam
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • 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+0.9607
Caco-2 permeable-0.5353
P-glycoprotein substrateSubstrate0.5514
P-glycoprotein inhibitor INon-inhibitor0.543
P-glycoprotein inhibitor IINon-inhibitor0.8894
Renal organic cation transporterNon-inhibitor0.6859
CYP450 2C9 substrateNon-substrate0.8183
CYP450 2D6 substrateNon-substrate0.79
CYP450 3A4 substrateSubstrate0.5863
CYP450 1A2 substrateInhibitor0.5423
CYP450 2C9 inhibitorNon-inhibitor0.7064
CYP450 2D6 inhibitorNon-inhibitor0.784
CYP450 2C19 inhibitorNon-inhibitor0.7259
CYP450 3A4 inhibitorNon-inhibitor0.7306
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.6043
Ames testNon AMES toxic0.6682
CarcinogenicityNon-carcinogens0.9199
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.4757 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8755
hERG inhibition (predictor II)Non-inhibitor0.7907
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 Solubility0.0208 mg/mLALOGPS
logP2.62ALOGPS
logP3.14ChemAxon
logS-4.2ALOGPS
pKa (Strongest Acidic)11.67ChemAxon
pKa (Strongest Basic)3.4ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.24 Å2ChemAxon
Rotatable Bond Count2ChemAxon
Refractivity115.59 m3·mol-1ChemAxon
Polarizability38.73 Å3ChemAxon
Number of Rings5ChemAxon
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 15:30 / Updated on September 16, 2013 18:09