ContaminantDB: Piragliatin

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:31:58 UTC

Update Date

2016-11-09 01:16:04 UTC

Accession Number

CHEM019814

Identification

Common Name

Piragliatin

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

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

Synonyms

Value	Source
ro-4389620 R1440	ChEMBL
R04389620-R1440	ChEMBL
(2R)-2-(3-chloro-4-Methylsulphonylphenyl)-3-[(1R)-3-oxocyclopentyl]-N-pyrazin-2-ylpropanamide	Generator
Piragliatin	MeSH

Chemical Formula

C₁₉H₂₀ClN₃O₄S

Average Molecular Mass

421.900 g/mol

Monoisotopic Mass

421.086 g/mol

CAS Registry Number

625114-41-2

IUPAC Name

(2R)-2-(3-chloro-4-methanesulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]-N-(pyrazin-2-yl)propanimidic acid

Traditional Name

(2R)-2-(3-chloro-4-methanesulfonylphenyl)-3-[(1R)-3-oxocyclopentyl]-N-(pyrazin-2-yl)propanimidic acid

SMILES

[H][C@](C[C@@]1([H])CCC(=O)C1)(C(O)=NC1=CN=CC=N1)C1=CC(Cl)=C(C=C1)S(C)(=O)=O

InChI Identifier

InChI=1S/C19H20ClN3O4S/c1-28(26,27)17-5-3-13(10-16(17)20)15(9-12-2-4-14(24)8-12)19(25)23-18-11-21-6-7-22-18/h3,5-7,10-12,15H,2,4,8-9H2,1H3,(H,22,23,25)/t12-,15+/m0/s1

InChI Key

XEANIURBPHCHMG-SWLSCSKDSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as phenylacetamides. These are amide derivatives of phenylacetic acids.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Phenylacetamides

Direct Parent

Phenylacetamides

Alternative Parents

Substituents

Phenylacetamide
Benzenesulfonyl group
N-arylamide
Chlorobenzene
Halobenzene
Aryl chloride
Aryl halide
Fatty amide
Pyrazine
Imidolactam
Fatty acyl
Heteroaromatic compound
Sulfone
Sulfonyl
Cyclic ketone
Carboxamide group
Ketone
Secondary carboxylic acid amide
Azacycle
Organoheterocyclic compound
Carboxylic acid derivative
Organosulfur compound
Organooxygen compound
Organonitrogen compound
Organochloride
Organohalogen compound
Organic oxygen compound
Organic nitrogen compound
Hydrocarbon derivative
Carbonyl group
Organic oxide
Organopnictogen 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	0.025 g/L	ALOGPS
logP	1.99	ALOGPS
logP	2.34	ChemAxon
logS	-4.2	ALOGPS
pKa (Strongest Acidic)	3.75	ChemAxon
pKa (Strongest Basic)	-0.63	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	109.58 Å²	ChemAxon
Rotatable Bond Count	6	ChemAxon
Refractivity	107.57 m³·mol⁻¹	ChemAxon
Polarizability	41.86 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	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	splash10-00di-1002900000-b034fa31db4f8719f1fc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0092-3019300000-a42bb577855fcbb08785	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-05mw-6090000000-12735f25688a83887eba	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-00di-3001900000-8923d0853f8fb09c578b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-004i-9001200000-7867d6aff54702f1b138	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-004i-9000000000-b4c21f8cacf407d19018	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

10432339

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

Piragliatin (CHEM019814)

Structure for CHEM019814: Piragliatin