N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE

Identification

Name
N-(4-AMINO-5-CYANO-6-ETHOXYPYRIDIN-2-YL)-2-(4-BROMO-2,5-DIMETHOXYPHENYL)ACETAMIDE
Accession Number
DB07272
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: 435.272
Monoisotopic: 434.058967763
Chemical Formula
C18H19BrN4O4
InChI Key
GKODDLYLEKSDJL-UHFFFAOYSA-N
InChI
InChI=1S/C18H19BrN4O4/c1-4-27-18-11(9-20)13(21)8-16(23-18)22-17(24)6-10-5-15(26-3)12(19)7-14(10)25-2/h5,7-8H,4,6H2,1-3H3,(H3,21,22,23,24)
IUPAC Name
N-(4-amino-5-cyano-6-ethoxypyridin-2-yl)-2-(4-bromo-2,5-dimethoxyphenyl)acetamide
SMILES
CCOC1=NC(NC(=O)CC2=CC(OC)=C(Br)C=C2OC)=CC(N)=C1C#N

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UC-Jun-amino-terminal kinase-interacting protein 1Not AvailableHuman
UMitogen-activated protein kinase 8Not 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
6852206
PubChem Substance
99443743
ChemSpider
5254658
BindingDB
15940
ChEMBL
CHEMBL382639
HET
877
PDB Entries
2gmx

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 Solubility0.02 mg/mLALOGPS
logP2.5ALOGPS
logP2.7ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)11.85ChemAxon
pKa (Strongest Basic)2.41ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area119.49 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity106.3 m3·mol-1ChemAxon
Polarizability39.76 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9147
Blood Brain Barrier+0.7044
Caco-2 permeable-0.5464
P-glycoprotein substrateNon-substrate0.57
P-glycoprotein inhibitor INon-inhibitor0.6888
P-glycoprotein inhibitor IINon-inhibitor0.7573
Renal organic cation transporterNon-inhibitor0.8513
CYP450 2C9 substrateNon-substrate0.86
CYP450 2D6 substrateNon-substrate0.8002
CYP450 3A4 substrateSubstrate0.6731
CYP450 1A2 substrateInhibitor0.5601
CYP450 2C9 inhibitorNon-inhibitor0.5108
CYP450 2D6 inhibitorNon-inhibitor0.8722
CYP450 2C19 inhibitorNon-inhibitor0.5567
CYP450 3A4 inhibitorNon-inhibitor0.5712
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7596
Ames testNon AMES toxic0.6278
CarcinogenicityNon-carcinogens0.8314
BiodegradationNot ready biodegradable0.9972
Rat acute toxicity2.4068 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9909
hERG inhibition (predictor II)Inhibitor0.5
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/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 dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Methoxybenzenes
Direct Parent
Dimethoxybenzenes
Alternative Parents
Phenylacetamides / 3-pyridinecarbonitriles / Phenoxy compounds / N-arylamides / Anisoles / Alkyl aryl ethers / Aminopyridines and derivatives / Bromobenzenes / Imidolactams / Aryl bromides
show 11 more
Substituents
P-dimethoxybenzene / Dimethoxybenzene / Phenylacetamide / Phenoxy compound / Anisole / Phenol ether / N-arylamide / 3-pyridinecarbonitrile / Alkyl aryl ether / Halobenzene
show 29 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein kinase inhibitor activity
Specific Function
The JNK-interacting protein (JIP) group of scaffold proteins selectively mediates JNK signaling by aggregating specific components of the MAPK cascade to form a functional JNK signaling module. Req...
Gene Name
MAPK8IP1
Uniprot ID
Q9UQF2
Uniprot Name
C-Jun-amino-terminal kinase-interacting protein 1
Molecular Weight
77523.56 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]
Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Protein serine/threonine kinase activity
Specific Function
Serine/threonine-protein kinase involved in various processes such as cell proliferation, differentiation, migration, transformation and programmed cell death. Extracellular stimuli such as proinfl...
Gene Name
MAPK8
Uniprot ID
P45983
Uniprot Name
Mitogen-activated protein kinase 8
Molecular Weight
48295.14 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 15:19 / Updated on December 01, 2017 15:48