N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE

Identification

Name
N,N-DIMETHYL-4-(4-PHENYL-1H-PYRAZOL-3-YL)-1H-PYRROLE-2-CARBOXAMIDE
Accession Number
DB06877
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: 280.3244
Monoisotopic: 280.132411154
Chemical Formula
C16H16N4O
InChI Key
OPBUUQBZKJSWTN-UHFFFAOYSA-N
InChI
InChI=1S/C16H16N4O/c1-20(2)16(21)14-8-12(9-17-14)15-13(10-18-19-15)11-6-4-3-5-7-11/h3-10,17H,1-2H3,(H,18,19)
IUPAC Name
N,N-dimethyl-4-(4-phenyl-1H-pyrazol-3-yl)-1H-pyrrole-2-carboxamide
SMILES
CN(C)C(=O)C1=CC(=CN1)C1=NNC=C1C1=CC=CC=C1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 1Not 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
6096886
PubChem Substance
99443348
ChemSpider
17993342
BindingDB
15614
ChEMBL
CHEMBL219841
HET
19A
PDB Entries
2ojg

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 Solubility0.126 mg/mLALOGPS
logP2.63ALOGPS
logP2.26ChemAxon
logS-3.4ALOGPS
pKa (Strongest Acidic)11.59ChemAxon
pKa (Strongest Basic)1.64ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count2ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area64.78 Å2ChemAxon
Rotatable Bond Count3ChemAxon
Refractivity83.15 m3·mol-1ChemAxon
Polarizability30.25 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+0.9077
Caco-2 permeable+0.6688
P-glycoprotein substrateNon-substrate0.6909
P-glycoprotein inhibitor INon-inhibitor0.8207
P-glycoprotein inhibitor IINon-inhibitor0.947
Renal organic cation transporterNon-inhibitor0.8701
CYP450 2C9 substrateNon-substrate0.8538
CYP450 2D6 substrateNon-substrate0.7611
CYP450 3A4 substrateSubstrate0.5257
CYP450 1A2 substrateInhibitor0.7308
CYP450 2C9 inhibitorNon-inhibitor0.9247
CYP450 2D6 inhibitorNon-inhibitor0.9292
CYP450 2C19 inhibitorNon-inhibitor0.8743
CYP450 3A4 inhibitorNon-inhibitor0.7053
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.5321
Ames testNon AMES toxic0.7794
CarcinogenicityNon-carcinogens0.6889
BiodegradationNot ready biodegradable1.0
Rat acute toxicity2.5563 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9905
hERG inhibition (predictor II)Non-inhibitor0.7961
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 phenylpyrazoles. These are compounds containing a phenylpyrazole skeleton, which consists of a pyrazole bound to a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Azoles
Sub Class
Pyrazoles
Direct Parent
Phenylpyrazoles
Alternative Parents
Pyrrole carboxamides / 2-heteroaryl carboxamides / Substituted pyrroles / Benzene and substituted derivatives / Tertiary carboxylic acid amides / Heteroaromatic compounds / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds
show 2 more
Substituents
Phenylpyrazole / 2-heteroaryl carboxamide / Pyrrole-2-carboxamide / Pyrrole-2-carboxylic acid or derivatives / Monocyclic benzene moiety / Benzenoid / Substituted pyrrole / Heteroaromatic compound / Tertiary carboxylic acid amide / Pyrrole
show 11 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Rna polymerase ii carboxy-terminal domain kinase activity
Specific Function
Serine/threonine kinase which acts as an essential component of the MAP kinase signal transduction pathway. MAPK1/ERK2 and MAPK3/ERK1 are the 2 MAPKs which play an important role in the MAPK/ERK ca...
Gene Name
MAPK1
Uniprot ID
P28482
Uniprot Name
Mitogen-activated protein kinase 1
Molecular Weight
41389.265 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 15:17 / Updated on December 01, 2017 15:42