4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE
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Identification
- Generic Name
- 4-[(4-METHYL-1-PIPERAZINYL)METHYL]-N-[3-[[4-(3-PYRIDINYL)-2-PYRIMIDINYL]AMINO]PHENYL]-BENZAMIDE
- DrugBank Accession Number
- DB04739
- Background
Not Available
- Type
- Small Molecule
- Groups
- Experimental
- Structure
- Weight
- Average: 479.5762
Monoisotopic: 479.243358585 - Chemical Formula
- C28H29N7O
- Synonyms
- Not Available
Pharmacology
- Indication
Not Available
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- Pharmacodynamics
Not Available
- Mechanism of action
Target Actions Organism UProto-oncogene tyrosine-protein kinase Src Not Available Humans - 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
- Adverse Effects
- Improve decision support & research outcomesWith structured adverse effects data, including: blackbox warnings, adverse reactions, warning & precautions, & incidence rates. View sample adverse effects data in our new Data Library!Improve decision support & research outcomes with our structured adverse effects data.
- Toxicity
Not Available
- Pathways
- Not Available
- Pharmacogenomic Effects/ADRs
- Not Available
Interactions
- Drug Interactions
- This information should not be interpreted without the help of a healthcare provider. If you believe you are experiencing an interaction, contact a healthcare provider immediately. The absence of an interaction does not necessarily mean no interactions exist.Not Available
- Food Interactions
- Not Available
Categories
- Drug Categories
- Not Available
- Chemical TaxonomyProvided by Classyfire
- 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
- 1,4-diazinane / Amine / Amino acid or derivatives / Aminopyrimidine / Aniline or substituted anilines / Aralkylamine / Aromatic heteromonocyclic compound / Azacycle / Benzamide / Benzanilide show 25 more
- Molecular Framework
- Aromatic heteromonocyclic compounds
- External Descriptors
- Not Available
- Affected organisms
- Not Available
Chemical Identifiers
- UNII
- Not Available
- CAS number
- Not Available
- 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
References
- General References
- Not Available
- External Links
- PubChem Compound
- 4369496
- PubChem Substance
- 46508207
- ChemSpider
- 3572039
- BindingDB
- 50290422
- ChEMBL
- CHEMBL56904
- ZINC
- ZINC000022794841
- PDBe Ligand
- MPZ
- PDB Entries
- 1y57
Clinical Trials
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
Property Value Source Water Solubility 0.0209 mg/mL ALOGPS logP 3.32 ALOGPS logP 3.86 Chemaxon logS -4.4 ALOGPS pKa (Strongest Acidic) 12.95 Chemaxon pKa (Strongest Basic) 7.84 Chemaxon Physiological Charge 1 Chemaxon Hydrogen Acceptor Count 7 Chemaxon Hydrogen Donor Count 2 Chemaxon Polar Surface Area 86.28 Å2 Chemaxon Rotatable Bond Count 7 Chemaxon Refractivity 143.89 m3·mol-1 Chemaxon Polarizability 53.64 Å3 Chemaxon Number of Rings 5 Chemaxon Bioavailability 1 Chemaxon Rule of Five Yes Chemaxon Ghose Filter No Chemaxon Veber's Rule No Chemaxon MDDR-like Rule Yes Chemaxon - Predicted ADMET Features
Property Value Probability Human Intestinal Absorption + 0.9904 Blood Brain Barrier + 0.8494 Caco-2 permeable - 0.5548 P-glycoprotein substrate Substrate 0.7826 P-glycoprotein inhibitor I Inhibitor 0.6549 P-glycoprotein inhibitor II Non-inhibitor 0.6506 Renal organic cation transporter Inhibitor 0.566 CYP450 2C9 substrate Non-substrate 0.8095 CYP450 2D6 substrate Non-substrate 0.8489 CYP450 3A4 substrate Substrate 0.5557 CYP450 1A2 substrate Non-inhibitor 0.8061 CYP450 2C9 inhibitor Non-inhibitor 0.8076 CYP450 2D6 inhibitor Non-inhibitor 0.8385 CYP450 2C19 inhibitor Non-inhibitor 0.7035 CYP450 3A4 inhibitor Non-inhibitor 0.9744 CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.831 Ames test Non AMES toxic 0.8268 Carcinogenicity Non-carcinogens 0.932 Biodegradation Not ready biodegradable 0.9787 Rat acute toxicity 2.6507 LD50, mol/kg Not applicable hERG inhibition (predictor I) Weak inhibitor 0.7105 hERG inhibition (predictor II) Inhibitor 0.7989
Spectra
- Mass Spec (NIST)
- Not Available
- Spectra
Spectrum Spectrum Type Splash Key Predicted MS/MS Spectrum - 10V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0001900000-38c12c1d0da34300d85d Predicted MS/MS Spectrum - 10V, Negative (Annotated) Predicted LC-MS/MS splash10-004i-0000900000-e4d96f7dd701051dc984 Predicted MS/MS Spectrum - 20V, Positive (Annotated) Predicted LC-MS/MS splash10-001i-0009600000-6dec0ffeaefa1402dac2 Predicted MS/MS Spectrum - 20V, Negative (Annotated) Predicted LC-MS/MS splash10-01t9-0100900000-c01ca0977316c503339d Predicted MS/MS Spectrum - 40V, Positive (Annotated) Predicted LC-MS/MS splash10-03l0-2305900000-9c9469ff729c957d013e Predicted MS/MS Spectrum - 40V, Negative (Annotated) Predicted LC-MS/MS splash10-07dp-0324900000-2bb289aec1a544ac5e8a Predicted 1H NMR Spectrum 1D NMR Not Applicable Predicted 13C NMR Spectrum 1D NMR Not Applicable - Chromatographic Properties
Collision Cross Sections (CCS)
Adduct CCS Value (Å2) Source type Source [M-H]- 210.90834 predictedDeepCCS 1.0 (2019) [M+H]+ 213.30391 predictedDeepCCS 1.0 (2019) [M+Na]+ 219.21642 predictedDeepCCS 1.0 (2019)
Targets
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- Kind
- Protein
- Organism
- Humans
- 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 at September 11, 2007 17:49 / Updated at June 12, 2020 16:52