ContaminantDB: CGP71422

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-05-25 18:17:08 UTC

Update Date

2016-11-09 01:17:24 UTC

Accession Number

CHEM021969

Identification

Common Name

CGP71422

Class

Small Molecule

Description

CGP71422, also call Imatinib (Piperazine)-4-oxide, is a cytochrome P450 (CYP2D6) metabolite of Imatinib and belongs to the family of compounds known as 2-phenyl amino pyrimidine derivatives. Imatinib is a tyrosine kinase inhibitor, which is used to treat chronic myelogenous leukemia (CML) with BCR-ABL activity, gastrointestinal stromal tumors and acute lymphocytic leukemia (ALL). CGP71422, is only found in individuals who have consumed or received the drug Imatinib.

Contaminant Sources

HMDB Contaminants - Urine

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₂₉H₃₂N₇O₂

Average Molecular Mass

510.622 g/mol

Monoisotopic Mass

510.262 g/mol

CAS Registry Number

Not Available

IUPAC Name

1-methyl-4-({4-[(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)carbamoyl]phenyl}methyl)piperazin-1-ium-1-olate

Traditional Name

1-methyl-4-({4-[(4-methyl-3-{[4-(pyridin-3-yl)pyrimidin-2-yl]amino}phenyl)carbamoyl]phenyl}methyl)piperazin-1-ium-1-olate

SMILES

CC1=C(NC2=[NH+]C=CC(=N2)C2=C[N-][CH]C=C2)C=C(NC(=O)C2=CC=C(CN3CCN(C)(=O)CC3)C=C2)C=C1

InChI Identifier

InChI=1S/C29H32N7O2/c1-21-5-10-25(18-27(21)34-29-31-13-11-26(33-29)24-4-3-12-30-19-24)32-28(37)23-8-6-22(7-9-23)20-35-14-16-36(2,38)17-15-35/h3-13,18-19H,14-17,20H2,1-2H3,(H3,30,31,32,33,34,37)

InChI Key

XCNZJTPSXKIWMO-UHFFFAOYSA-N

Chemical Taxonomy

Description

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

Substituents

Benzanilide
Pyridinylpyrimidine
Benzamide
Benzoic acid or derivatives
Diaminotoluene
Phenylmethylamine
Aniline or substituted anilines
Benzoyl
Benzylamine
Toluene
Aralkylamine
N-alkylpiperazine
N-methylpiperazine
Aminopyrimidine
1,4-diazinane
Pyrimidine
Piperazine
Pyridine
Trialkyl amine oxide
Heteroaromatic compound
Amino acid or derivatives
Carboxamide group
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Organoheterocyclic compound
Carboxylic acid derivative
Azacycle
Trisubstituted n-oxide
N-oxide
Organic salt
Organooxygen compound
Organonitrogen compound
Amine
Hydrocarbon derivative
Organic oxide
Organic oxygen compound
Organic zwitterion
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0077 g/L	ALOGPS
logP	1.73	ALOGPS
logP	3.25	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	4.54	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	106.1 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	150.97 m³·mol⁻¹	ChemAxon
Polarizability	56.5 Å³	ChemAxon
Number of Rings	5	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0054090000-4a11c263b154723c7be6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-029x-0695310000-51dffcc5594fdf7c319b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-00kf-5930000000-713382e673e6015a864e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000090000-86756ed2f1bc048d1106	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-2212090000-3e52b14aeb5024bc0232	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0096-5920000000-714297cdc8693265abd9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0000090000-6da31508141121ba61d3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0a4i-0010090000-04afe27715ec47a43746	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-00b9-2596000000-a0e59a3fa3fc224a8640	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0009030000-95f5bca3a0a9937cd67b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0319820000-d8647272922fce6f9cd8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-1901200000-5889dc2d4788414acd7e	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

HMDB0013864

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

22547090

ChEBI ID

Not Available

PubChem Compound ID

29982268

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

CGP71422 (CHEM021969)

Structure for CHEM021969: CGP71422