19-(cyclopropylamino)-4,6,7,15-tetrahydro-5H-16,1-(azenometheno)-10,14-(metheno)pyrazolo[4,3-o][1,3,9]triazacyclohexadecin-8(9H)-one

Identification

Name
19-(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 Number
DB08338
Type
Small Molecule
Groups
Experimental
Description
Not Available
Structure
Thumb
Synonyms
Not Available
Categories
Not Available
UNII
Not Available
CAS number
Not Available
Weight
Average: 363.4163
Monoisotopic: 363.180758329
Chemical Formula
C19H21N7O
InChI Key
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

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCasein kinase II subunit alphaNot AvailableHuman
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
Toxicity
Not Available
Affected organisms
Not Available
Pathways
Not Available
Pharmacogenomic Effects/ADRs
Not Available

Interactions

Drug Interactions
Not Available
Food Interactions
Not Available

References

General References
Not Available
External Links
PubChem Compound
24756824
PubChem Substance
99444809
ChemSpider
23323125
BindingDB
50374663
ChEMBL
CHEMBL404508
HET
P04
PDB Entries
3be9

Clinical Trials

Clinical Trials
Not Available

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 Solubility0.0208 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 RuleNoChemAxon
MDDR-like RuleNoChemAxon
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)

Spectra

Mass Spec (NIST)
Not Available
Spectra
SpectrumSpectrum TypeSplash Key
Predicted GC-MS Spectrum - GC-MSPredicted GC-MSNot Available
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

Taxonomy

Description
This 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.
Kingdom
Organic compounds
Super Class
Phenylpropanoids and polyketides
Class
Macrolactams
Sub Class
Not Available
Direct Parent
Macrolactams
Alternative Parents
Pyrazolo[1,5-a][1,3,5]triazines / 1,3,5-triazine-2,4-diamines / Secondary alkylarylamines / N-aliphatic s-triazines / 1,3,5-triazines / Benzenoids / Pyrazoles / Heteroaromatic compounds / Secondary carboxylic acid amides / Amino acids and derivatives
show 6 more
Substituents
Macrolactam / Pyrazolo[1,5-a][1,3,5]triazine / 2,4-diamine-s-triazine / Secondary aliphatic/aromatic amine / N-aliphatic s-triazine / Amino-1,3,5-triazine / Aminotriazine / 1,3,5-triazine / Benzenoid / Triazine
show 21 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not 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 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. [PubMed:10592235]

Drug created on September 15, 2010 15:30 / Updated on December 01, 2017 16:03