4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE

Identification

Name
4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE
Accession Number
DB04739
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: 479.5762
Monoisotopic: 479.243358585
Chemical Formula
C28H29N7O
InChI Key
JHMBUEWQJDGKGS-UHFFFAOYSA-N
InChI
InChI=1S/C28H29N7O/c1-34-14-16-35(17-15-34)20-21-7-9-22(10-8-21)27(36)31-24-5-2-6-25(18-24)32-28-30-13-11-26(33-28)23-4-3-12-29-19-23/h2-13,18-19H,14-17,20H2,1H3,(H,31,36)(H,30,32,33)
IUPAC Name
4-[(4-methylpiperazin-1-yl)methyl]-N-(3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)benzamide
SMILES
CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC=CC(NC3=NC=CC(=N3)C3=CN=CC=C3)=C2)CC1

Pharmacology

Indication
Not Available
Structured Indications
Not Available
Pharmacodynamics
Not Available
Mechanism of action
TargetActionsOrganism
UProto-oncogene tyrosine-protein kinase SrcNot 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
4369496
PubChem Substance
46508207
ChemSpider
3572039
BindingDB
50290422
ChEMBL
CHEMBL56904
HET
MPZ
PDB Entries
1y57

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 Solubility0.0209 mg/mLALOGPS
logP3.32ALOGPS
logP3.86ChemAxon
logS-4.4ALOGPS
pKa (Strongest Acidic)12.27ChemAxon
pKa (Strongest Basic)8.27ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count7ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area86.28 Å2ChemAxon
Rotatable Bond Count7ChemAxon
Refractivity143.89 m3·mol-1ChemAxon
Polarizability53.64 Å3ChemAxon
Number of Rings5ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterNoChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleYesChemAxon
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9904
Blood Brain Barrier+0.8494
Caco-2 permeable-0.5548
P-glycoprotein substrateSubstrate0.7826
P-glycoprotein inhibitor IInhibitor0.6549
P-glycoprotein inhibitor IINon-inhibitor0.6506
Renal organic cation transporterInhibitor0.566
CYP450 2C9 substrateNon-substrate0.8095
CYP450 2D6 substrateNon-substrate0.8489
CYP450 3A4 substrateSubstrate0.5557
CYP450 1A2 substrateNon-inhibitor0.8061
CYP450 2C9 inhibitorNon-inhibitor0.8076
CYP450 2D6 inhibitorNon-inhibitor0.8385
CYP450 2C19 inhibitorNon-inhibitor0.7035
CYP450 3A4 inhibitorNon-inhibitor0.9744
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.831
Ames testNon AMES toxic0.8268
CarcinogenicityNon-carcinogens0.932
BiodegradationNot ready biodegradable0.9787
Rat acute toxicity2.6507 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.7105
hERG inhibition (predictor II)Inhibitor0.7989
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 benzanilides. These are aromatic compounds containing an anilide group in which the carboxamide group is substituted with a benzene ring. They have the general structure RNC(=O)R', where R,R'= benzene.
Kingdom
Organic compounds
Super Class
Benzenoids
Class
Benzene and substituted derivatives
Sub Class
Anilides
Direct Parent
Benzanilides
Alternative Parents
Pyridinylpyrimidines / Benzamides / Aniline and substituted anilines / Benzoyl derivatives / Benzylamines / Phenylmethylamines / Aminopyrimidines and derivatives / Aralkylamines / N-methylpiperazines / Pyridines and derivatives
show 10 more
Substituents
Benzanilide / Pyridinylpyrimidine / Benzamide / Benzoic acid or derivatives / Benzoyl / Benzylamine / Phenylmethylamine / Aniline or substituted anilines / Aminopyrimidine / Aralkylamine
show 25 more
Molecular Framework
Aromatic heteromonocyclic compounds
External Descriptors
Not Available

Targets

Kind
Protein
Organism
Human
Pharmacological action
Unknown
General Function
Sh3/sh2 adaptor activity
Specific Function
Non-receptor protein tyrosine kinase which is activated following engagement of many different classes of cellular receptors including immune response receptors, integrins and other adhesion recept...
Gene Name
SRC
Uniprot ID
P12931
Uniprot Name
Proto-oncogene tyrosine-protein kinase Src
Molecular Weight
59834.295 Da

Drug created on September 11, 2007 11:49 / Updated on December 01, 2017 15:32