N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide

Identification

Name
N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide
Accession Number
DB07307
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: 393.4803
Monoisotopic: 393.184112373
Chemical Formula
C26H23N3O
InChI Key
GQXMJOSCBRZMKE-UHFFFAOYSA-N
InChI
InChI=1S/C26H23N3O/c1-16-5-3-4-6-22(16)25-23-12-9-18(13-20(23)15-27-29-25)24-14-19(8-7-17(24)2)26(30)28-21-10-11-21/h3-9,12-15,21H,10-11H2,1-2H3,(H,28,30)
IUPAC Name
N-cyclopropyl-4-methyl-3-[1-(2-methylphenyl)phthalazin-6-yl]benzamide
SMILES
CC1=CC=CC=C1C1=NN=CC2=C1C=CC(=C2)C1=C(C)C=CC(=C1)C(=O)NC1CC1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UMitogen-activated protein kinase 14Not 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
24941253
PubChem Substance
99443778
ChemSpider
23343202
BindingDB
50253154
ChEMBL
CHEMBL492265
HET
A17
PDB Entries
3ds6

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 Solubility0.000686 mg/mLALOGPS
logP4.77ALOGPS
logP5.01ChemAxon
logS-5.8ALOGPS
pKa (Strongest Acidic)15.4ChemAxon
pKa (Strongest Basic)2.54ChemAxon
Physiological Charge0ChemAxon
Hydrogen Acceptor Count3ChemAxon
Hydrogen Donor Count1ChemAxon
Polar Surface Area54.88 Å2ChemAxon
Rotatable Bond Count4ChemAxon
Refractivity121.38 m3·mol-1ChemAxon
Polarizability44.63 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveNoChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+1.0
Blood Brain Barrier+0.9768
Caco-2 permeable+0.6231
P-glycoprotein substrateNon-substrate0.6119
P-glycoprotein inhibitor INon-inhibitor0.5262
P-glycoprotein inhibitor IINon-inhibitor0.9131
Renal organic cation transporterNon-inhibitor0.8655
CYP450 2C9 substrateNon-substrate0.8204
CYP450 2D6 substrateNon-substrate0.8218
CYP450 3A4 substrateSubstrate0.5949
CYP450 1A2 substrateInhibitor0.7509
CYP450 2C9 inhibitorNon-inhibitor0.5199
CYP450 2D6 inhibitorNon-inhibitor0.7541
CYP450 2C19 inhibitorInhibitor0.7272
CYP450 3A4 inhibitorInhibitor0.88
CYP450 inhibitory promiscuityHigh CYP Inhibitory Promiscuity0.7714
Ames testNon AMES toxic0.6915
CarcinogenicityNon-carcinogens0.8303
BiodegradationNot ready biodegradable0.9843
Rat acute toxicity2.4843 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9903
hERG inhibition (predictor II)Non-inhibitor0.7352
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 phenylpyridazines. These are organic compounds containing a pyridazine ring substituted by a phenyl group.
Kingdom
Organic compounds
Super Class
Organoheterocyclic compounds
Class
Diazines
Sub Class
Pyridazines and derivatives
Direct Parent
Phenylpyridazines
Alternative Parents
Phthalazines / p-Toluamides / Benzamides / Benzoyl derivatives / Heteroaromatic compounds / Secondary carboxylic acid amides / Azacyclic compounds / Organopnictogen compounds / Organooxygen compounds / Organonitrogen compounds
show 2 more
Substituents
Phenylpyridazine / Diazanaphthalene / Phthalazine / Benzamide / Benzoic acid or derivatives / P-toluamide / Toluamide / Benzoyl / Toluene / Monocyclic benzene moiety
show 14 more
Molecular Framework
Aromatic heteropolycyclic compounds
External Descriptors
Not 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 cellu...
Gene Name
MAPK14
Uniprot ID
Q16539
Uniprot Name
Mitogen-activated protein kinase 14
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]

Drug created on September 15, 2010 15:20 / Updated on December 01, 2017 15:49