Identification
Name5-CYANO-N-(2,5-DIMETHOXYBENZYL)-6-ETHOXYPYRIDINE-2-CARBOXAMIDE
Accession NumberDB07276
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
External IDs Not Available
Product Ingredients 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
CategoriesNot Available
UNIINot Available
CAS numberNot Available
WeightAverage: 341.3612
Monoisotopic: 341.137556111
Chemical FormulaC18H19N3O4
InChI KeyVEGKZYFYGCWXMN-UHFFFAOYSA-N
InChI
InChI=1S/C18H19N3O4/c1-4-25-18-12(10-19)5-7-15(21-18)17(22)20-11-13-9-14(23-2)6-8-16(13)24-3/h5-9H,4,11H2,1-3H3,(H,20,22)
IUPAC Name
5-cyano-N-[(2,5-dimethoxyphenyl)methyl]-6-ethoxypyridine-2-carboxamide
SMILES
CCOC1=NC(=CC=C1C#N)C(=O)NCC1=CC(OC)=CC=C1OC
Pharmacology
IndicationNot Available
Structured Indications Not Available
PharmacodynamicsNot Available
Mechanism of action
TargetKindPharmacological actionActionsOrganismUniProt ID
C-Jun-amino-terminal kinase-interacting protein 1ProteinunknownNot AvailableHumanQ9UQF2 details
Mitogen-activated protein kinase 8ProteinunknownNot AvailableHumanP45983 details
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
Pharmacogenomic Effects/ADRs Not Available
Interactions
Drug Interactions Not Available
Food InteractionsNot Available
References
Synthesis ReferenceNot Available
General ReferencesNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Clinical Trials
Clinical Trials Not Available
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility0.0265 mg/mLALOGPS
logP2.51ALOGPS
logP2.27ChemAxon
logS-4.1ALOGPS
pKa (Strongest Acidic)13.95ChemAxon
pKa (Strongest Basic)-3.1ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area93.47 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity92.29 m3·mol-1ChemAxon
Polarizability35.5 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9783
Blood Brain Barrier+0.7218
Caco-2 permeable+0.5328
P-glycoprotein substrateNon-substrate0.5261
P-glycoprotein inhibitor INon-inhibitor0.6194
P-glycoprotein inhibitor IINon-inhibitor0.6774
Renal organic cation transporterNon-inhibitor0.7908
CYP450 2C9 substrateNon-substrate0.826
CYP450 2D6 substrateNon-substrate0.7494
CYP450 3A4 substrateSubstrate0.5858
CYP450 1A2 substrateInhibitor0.8235
CYP450 2C9 inhibitorInhibitor0.5148
CYP450 2D6 inhibitorNon-inhibitor0.9088
CYP450 2C19 inhibitorInhibitor0.5423
CYP450 3A4 inhibitorInhibitor0.8139
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.8171
Ames testNon AMES toxic0.6353
CarcinogenicityNon-carcinogens0.8378
BiodegradationNot ready biodegradable0.9906
Rat acute toxicity2.4287 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9741
hERG inhibition (predictor II)Inhibitor0.5329
ADMET data is predicted using admetSAR, a free tool for evaluating chemical ADMET properties. (23092397 )
Spectra
Mass Spec (NIST)Not Available
Spectra
Spectrum TypeDescriptionSplash Key
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, PositiveNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 10V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 20V, NegativeNot Available
Predicted LC-MS/MSPredicted LC-MS/MS Spectrum - 40V, NegativeNot Available
Taxonomy
DescriptionThis compound belongs to the class of chemical entities known as dimethoxybenzenes. These are organic aromatic compounds containing a monocyclic benzene moiety carrying exactly two methoxy groups.
KingdomChemical entities
Super ClassOrganic compounds
ClassBenzenoids
Sub ClassBenzene and substituted derivatives
Direct ParentDimethoxybenzenes
Alternative ParentsPyridinecarboxamides / Phenoxy compounds / Anisoles / 3-pyridinecarbonitriles / 2-heteroaryl carboxamides / Alkyl aryl ethers / Heteroaromatic compounds / Secondary carboxylic acid amides / Nitriles / Azacyclic compounds
SubstituentsP-dimethoxybenzene / Dimethoxybenzene / Pyridinecarboxamide / Pyridine carboxylic acid or derivatives / 2-heteroaryl carboxamide / Phenoxy compound / Anisole / Phenol ether / 3-pyridinecarbonitrile / Alkyl aryl ether
Molecular FrameworkAromatic heteromonocyclic compounds
External DescriptorsNot 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. Required for JNK activation in response to excitotoxic stress. Cytoplasmic MAPK8IP1 causes inhibition of JNK-regulated activity by retaining JNK in the cytoplasm and inhibiting JNK phosphorylation of c-J...
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 proinflammatory cytokines or physical stress stimulate the stress-activated protein kinase/c-Jun N-terminal kinase (SAP/JNK) signaling pathway. In this cascade, two dual specificity kinases MAP2K4/MKK4 and M...
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 15:20 / Updated on August 02, 2017 17:15