ContaminantDB: Clebopride maleate

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:20:29 UTC

Update Date

2016-11-09 01:16:02 UTC

Accession Number

CHEM019614

Identification

Common Name

Clebopride maleate

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Clebopride maleic acid	Generator
Clebopride mono-hydrochloride	MeSH
N-1-Benzyl-4 piperidil-3-methoxy-4-amino-5-chlorobenzamide	MeSH
Clebopride maleate (1:1)	MeSH
Clebopride	MeSH
Cleboril	MeSH
Clebopride fumarate (1:1)	MeSH
Clebopride maleate	MeSH
(2Z)-But-2-enedioate
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzene-1-carboximidate

Chemical Formula

C₂₄H₂₈ClN₃O₆

Average Molecular Mass

489.950 g/mol

Monoisotopic Mass

489.167 g/mol

CAS Registry Number

84370-95-6

IUPAC Name

(2Z)-but-2-enedioic acid; 4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzene-1-carboximidic acid

Traditional Name

clebopride; maleic acid

SMILES

[H]\C(=C(/[H])C(O)=O)C(O)=O.COC1=C(C=C(Cl)C(N)=C1)C(O)=NC1CCN(CC2=CC=CC=C2)CC1

InChI Identifier

InChI=1S/C20H24ClN3O2.C4H4O4/c1-26-19-12-18(22)17(21)11-16(19)20(25)23-15-7-9-24(10-8-15)13-14-5-3-2-4-6-14;5-3(6)1-2-4(7)8/h2-6,11-12,15H,7-10,13,22H2,1H3,(H,23,25);1-2H,(H,5,6)(H,7,8)/b;2-1-

InChI Key

BCVIWCRZYPHHMQ-BTJKTKAUSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as dicarboxylic acids and derivatives. These are organic compounds containing exactly two carboxylic acid groups.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Carboxylic acids and derivatives

Sub Class

Dicarboxylic acids and derivatives

Direct Parent

Dicarboxylic acids and derivatives

Alternative Parents

Substituents

Fatty acyl
Fatty acid
Unsaturated fatty acid
Dicarboxylic acid or derivatives
Carboxylic acid
Organic oxygen compound
Organic oxide
Hydrocarbon derivative
Organooxygen compound
Carbonyl group
Aromatic heteromonocyclic compound

Molecular Framework

Not Available

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	0.014 g/L	ALOGPS
logP	3.18	ALOGPS
logP	2.13	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.68	ChemAxon
pKa (Strongest Basic)	8.9	ChemAxon
Physiological Charge	2	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	71.08 Å²	ChemAxon
Rotatable Bond Count	7	ChemAxon
Refractivity	106.59 m³·mol⁻¹	ChemAxon
Polarizability	40.87 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	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, Negative	splash10-000i-0000900000-48e65fbd648fc0a7df61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0000900000-48e65fbd648fc0a7df61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0000900000-48e65fbd648fc0a7df61	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-0006-0000900000-ed1b1fc142a8fe0cc6d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000900000-ed1b1fc142a8fe0cc6d7	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0000900000-ed1b1fc142a8fe0cc6d7	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

Not Available

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

Not Available

ChEBI ID

Not Available

PubChem Compound ID

6420010

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

Clebopride maleate (CHEM019614)

Structure for CHEM019614: Clebopride maleate