6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE

Identification

Name
6-BROMO-13-THIA-2,4,8,12,19-PENTAAZATRICYCLO[12.3.1.1~3,7~]NONADECA-1(18),3(19),4,6,14,16-HEXAENE 13,13-DIOXIDE
Accession Number
DB08441
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: 384.252
Monoisotopic: 383.005158054
Chemical Formula
C13H14BrN5O2S
InChI Key
AWSQADBSXFTFKL-UHFFFAOYSA-N
InChI
InChI=1S/C13H14BrN5O2S/c14-11-8-16-13-18-9-3-1-4-10(7-9)22(20,21)17-6-2-5-15-12(11)19-13/h1,3-4,7-8,17H,2,5-6H2,(H2,15,16,18,19)
IUPAC Name
6-bromo-13λ⁶-thia-2,4,8,12,19-pentaazatricyclo[12.3.1.1³,⁷]nonadeca-1(18),3(19),4,6,14,16-hexaene-13,13-dione
SMILES
BrC1=C2NCCCNS(=O)(=O)C3=CC=CC(NC(N=C1)=N2)=C3

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UCyclin-dependent kinase 2Not 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
9952008
PubChem Substance
99444912
ChemSpider
8127619
BindingDB
50400802
ChEMBL
CHEMBL1235529
HET
PY8
PDB Entries
2j9m

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 Solubility0.0773 mg/mLALOGPS
logP1.84ALOGPS
logP1.72ChemAxon
logS-3.7ALOGPS
pKa (Strongest Acidic)10.18ChemAxon
pKa (Strongest Basic)5.09ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area96.01 Å2ChemAxon
Rotatable Bond Count0ChemAxon
Refractivity89.24 m3·mol-1ChemAxon
Polarizability33.7 Å3ChemAxon
Number of Rings3ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.7409
Caco-2 permeable-0.6286
P-glycoprotein substrateSubstrate0.5
P-glycoprotein inhibitor INon-inhibitor0.6605
P-glycoprotein inhibitor IINon-inhibitor0.8752
Renal organic cation transporterNon-inhibitor0.6778
CYP450 2C9 substrateNon-substrate0.7811
CYP450 2D6 substrateNon-substrate0.8134
CYP450 3A4 substrateNon-substrate0.5866
CYP450 1A2 substrateInhibitor0.6234
CYP450 2C9 inhibitorNon-inhibitor0.7256
CYP450 2D6 inhibitorNon-inhibitor0.7851
CYP450 2C19 inhibitorNon-inhibitor0.6411
CYP450 3A4 inhibitorNon-inhibitor0.9006
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5601
Ames testNon AMES toxic0.6427
CarcinogenicityNon-carcinogens0.899
BiodegradationNot ready biodegradable0.9968
Rat acute toxicity2.3825 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.8732
hERG inhibition (predictor II)Non-inhibitor0.5946
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 halopyrimidines. These are aromatic compounds containing a halogen atom linked to a pyrimidine ring. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyrimidines and pyrimidine derivatives
Direct Parent
Halopyrimidines
Alternative Parents
Secondary alkylarylamines / Organosulfonamides / Imidolactams / Benzenoids / Aryl bromides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organobromides / Organic oxides
show 1 more
Substituents
Halopyrimidine / Secondary aliphatic/aromatic amine / Aryl bromide / Aryl halide / Organosulfonic acid amide / Benzenoid / Imidolactam / Organic sulfonic acid or derivatives / Organosulfonic acid or derivatives / Heteroaromatic compound
show 12 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not Available

Targets

Details
1. Cyclin-dependent kinase 2
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Metal ion binding
Specific Function
Serine/threonine-protein kinase involved in the control of the cell cycle; essential for meiosis, but dispensable for mitosis. Phosphorylates CTNNB1, USP37, p53/TP53, NPM1, CDK7, RB1, BRCA2, MYC, N...
Gene Name
CDK2
Uniprot ID
P24941
Uniprot Name
Cyclin-dependent kinase 2
Molecular Weight
33929.215 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 15:31 / Updated on December 01, 2017 16:04