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Identification
NameN-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
Accession NumberDB06940
TypeSmall Molecule
GroupsExperimental
Description

N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is a solid. This compound belongs to the pyrrolotriazines. These are compounds containing a pyrrolotriazine moiety, which consists of a pyrrole ring fused to a triazine ring. N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide is known to target mitogen-activated protein kinase 14.

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: 382.4164
Monoisotopic: 382.1753386
Chemical FormulaC19H22N6O3
InChI KeyInChIKey=ZZTMFGIGOADCFX-UHFFFAOYSA-N
InChI
InChI=1S/C19H22N6O3/c1-5-20-19(27)14-9-25-16(12(14)3)17(21-10-22-25)23-15-8-13(7-6-11(15)2)18(26)24-28-4/h6-10H,5H2,1-4H3,(H,20,27)(H,24,26)(H,21,22,23)
IUPAC Name
N-ethyl-4-{[5-(methoxycarbamoyl)-2-methylphenyl]amino}-5-methylpyrrolo[2,1-f][1,2,4]triazine-6-carboxamide
SMILES
CCNC(=O)C1=CN2N=CN=C(NC3=CC(=CC=C3C)C(=O)NOC)C2=C1C
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as aminobenzoic acids and derivatives. These are benzoic acids (or derivative thereof) containing an amine group attached to the benzene moiety.
KingdomOrganic compounds
Super ClassBenzenoids
ClassBenzene and substituted derivatives
Sub ClassBenzoic acids and derivatives
Direct ParentAminobenzoic acids and derivatives
Alternative Parents
Substituents
  • Aminobenzoic acid or derivatives
  • Pyrrolotriazine
  • Benzamide
  • Aminotoluene
  • Pyrrole-3-carboxylic acid or derivatives
  • Pyrrole-3-carboxamide
  • Benzoyl
  • Toluene
  • 1,2,4-triazine
  • Imidolactam
  • Triazine
  • Substituted pyrrole
  • Heteroaromatic compound
  • Vinylogous amide
  • Pyrrole
  • Secondary carboxylic acid amide
  • Carboxamide group
  • Azacycle
  • Organoheterocyclic compound
  • Secondary amine
  • Carboxylic acid derivative
  • 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+0.9964
Blood Brain Barrier+0.9172
Caco-2 permeable-0.5641
P-glycoprotein substrateNon-substrate0.5764
P-glycoprotein inhibitor IInhibitor0.5805
P-glycoprotein inhibitor IIInhibitor0.5412
Renal organic cation transporterNon-inhibitor0.9064
CYP450 2C9 substrateNon-substrate0.812
CYP450 2D6 substrateNon-substrate0.8407
CYP450 3A4 substrateSubstrate0.5616
CYP450 1A2 substrateInhibitor0.5952
CYP450 2C9 inhibitorInhibitor0.515
CYP450 2D6 inhibitorNon-inhibitor0.8656
CYP450 2C19 inhibitorNon-inhibitor0.5122
CYP450 3A4 inhibitorInhibitor0.5263
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7241
Ames testAMES toxic0.6314
CarcinogenicityNon-carcinogens0.6177
BiodegradationNot ready biodegradable0.9973
Rat acute toxicity2.6138 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9799
hERG inhibition (predictor II)Non-inhibitor0.6283
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 Solubility0.02 mg/mLALOGPS
logP1.78ALOGPS
logP2.52ChemAxon
logS-4.3ALOGPS
pKa (Strongest Acidic)12.86ChemAxon
pKa (Strongest Basic)2.69ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count6ChemAxon
Hydrogen Donor Count3ChemAxon
Polar Surface Area109.65 Å2ChemAxon
Rotatable Bond Count6ChemAxon
Refractivity117.73 m3·mol-1ChemAxon
Polarizability41.2 Å3ChemAxon
Number of Rings3ChemAxon
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:
Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK14 is one of the four p38 MAPKs which play an important role in the cascades of cellular responses evoked by extracellular stimuli such as proinflammatory cytokines or physical stress leading to direct activation of transcription factors. Accordingly, p38 MAPKs phosphorylate a broad r...
Gene Name:
MAPK14
Uniprot ID:
Q16539
Molecular Weight:
41292.885 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 15:17 / Updated on August 17, 2016 12:24