ContaminantDB: CGP72383

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

Record Information

Version

1.0

Creation Date

2016-05-25 18:17:09 UTC

Update Date

2016-11-09 01:17:24 UTC

Accession Number

CHEM021970

Identification

Common Name

CGP72383

Class

Small Molecule

Description

CGP72383 is a metabolite of Imatinib. Cgp72383 belongs to the family of Acyclic Alkanes. These are acyclic hydrocarbons consisting only of n carbon atoms and m hydrogen atoms where m=2*n + 2.

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

510.610 g/mol

Monoisotopic Mass

510.262 g/mol

CAS Registry Number

Not Available

IUPAC Name

N-(3-{[4-(2,7-dihydro-1,2-oxazepin-4-yl)pyrimidin-2-yl]amino}-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

Traditional Name

N-(3-{[4-(2,7-dihydro-1,2-oxazepin-4-yl)pyrimidin-2-yl]amino}-4-methylphenyl)-4-[(4-methylpiperazin-1-yl)methyl]benzamide

SMILES

CN1CCN(CC2=CC=C(C=C2)C(=O)NC2=CC=C(C)C(NC3=NC=CC(=N3)C3=CN([O-])CC=C3)=C2)CC1

InChI Identifier

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

InChI Key

GSGBOCDPYHFQKY-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
Diaminotoluene
Benzoic acid or derivatives
Benzamide
Aniline or substituted anilines
Phenylmethylamine
Benzylamine
Benzoyl
Aralkylamine
N-alkylpiperazine
N-methylpiperazine
Toluene
Aminopyrimidine
Ortho-oxazepine
Pyrimidine
Piperazine
1,4-diazinane
Heteroaromatic compound
Tertiary aliphatic amine
Tertiary amine
Secondary carboxylic acid amide
Carboxamide group
Amino acid or derivatives
Oxacycle
Azacycle
N-organohydroxylamine
Organoheterocyclic compound
Secondary amine
Carboxylic acid derivative
Organic nitrogen compound
Organic oxygen compound
Organopnictogen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Organonitrogen compound
Amine
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	0.018 g/L	ALOGPS
logP	3.48	ALOGPS
logP	4.01	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	12.69	ChemAxon
pKa (Strongest Basic)	7.84	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	3	ChemAxon
Polar Surface Area	94.65 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	164.13 m³·mol⁻¹	ChemAxon
Polarizability	57.37 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
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-002f-9000000000-06fa1f552554eb929a54	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-8ea252b3301613570d5c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-4328d076a4cc5022d4a7	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-9000000000-7f105779e8c3a49c8430	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-5d0a15a022bf60e47d87	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-5d0a15a022bf60e47d87	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-c53118ac093be355768c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-d431e923e728d9836ccd	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0006-9000000000-73b2be810a8ebc21d07c	Spectrum
GC-MS	GC-MS Spectrum - EI-B (Non-derivatized)	splash10-0udi-9000000000-0fa72f2b44366c03bdf8	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0350890000-0e896e3f4eadfcf40ecd	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-02t9-9881610000-8b20324ee4b98620434d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-014i-2943100000-e31309c56e605aa3bb9b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-01q9-1100950000-80fc34b915ac32fdd813	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0gvk-4121910000-3490d57fde1d7437a67e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0005-9241200000-4c3be02b8a936cd6c30e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-0000090000-1a792c22feca0bae191e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-03di-0213970000-869d7326f0e28b13f0af	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0kai-1310900000-bddb79a4a06770e36773	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0000190000-8b6e2117d417642ef066	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-03di-0101910000-d14292bcbc2218d90942	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-03k9-4633910000-86c3de4c9af5454d4d1b	Spectrum
MS	Mass Spectrum (Electron Ionization)	splash10-002f-9000000000-c08de900a2a539c54e9d	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

HMDB0013865

FooDB ID

FDB000759

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

NBU

Wikipedia Link

Not Available

Chemspider ID

74849509

ChEBI ID

37808

PubChem Compound ID

7843

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

CGP72383 (CHEM021970)

Structure for CHEM021970: CGP72383