ContaminantDB: SAR150640

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:15:01 UTC

Update Date

2016-11-09 01:16:00 UTC

Accession Number

CHEM019534

Identification

Common Name

SAR150640

Class

Small Molecule

Description

Not Available

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Ethyl 4-[(1R,4R)-4-{[(2S)-2-hydroxy-3-(4-hydroxy-3-methanesulfonamidophenoxy)propyl]amino}cyclohexyl]benzoic acid hydrochloride	Generator
Ethyl 4-[(1R,4R)-4-{[(2S)-2-hydroxy-3-(4-hydroxy-3-methanesulphonamidophenoxy)propyl]amino}cyclohexyl]benzoate hydrochloride	Generator
Ethyl 4-[(1R,4R)-4-{[(2S)-2-hydroxy-3-(4-hydroxy-3-methanesulphonamidophenoxy)propyl]amino}cyclohexyl]benzoic acid hydrochloride	Generator

Chemical Formula

C₂₅H₃₅ClN₂O₇S

Average Molecular Mass

543.070 g/mol

Monoisotopic Mass

542.185 g/mol

CAS Registry Number

NOCAS_47389

IUPAC Name

ethyl 4-[(1r,4r)-4-{[(2S)-2-hydroxy-3-(4-hydroxy-3-methanesulfonamidophenoxy)propyl]amino}cyclohexyl]benzoate hydrochloride

Traditional Name

ethyl 4-[(1r,4r)-4-{[(2S)-2-hydroxy-3-(4-hydroxy-3-methanesulfonamidophenoxy)propyl]amino}cyclohexyl]benzoate hydrochloride

SMILES

Cl.[H][C@](O)(CN[C@@]1([H])CC[C@@]([H])(CC1)C1=CC=C(C=C1)C(=O)OCC)COC1=CC(NS(C)(=O)=O)=C(O)C=C1

InChI Identifier

InChI=1S/C25H34N2O7S.ClH/c1-3-33-25(30)19-6-4-17(5-7-19)18-8-10-20(11-9-18)26-15-21(28)16-34-22-12-13-24(29)23(14-22)27-35(2,31)32;/h4-7,12-14,18,20-21,26-29H,3,8-11,15-16H2,1-2H3;1H/t18-,20-,21-;/m0./s1

InChI Key

VEZDPEGPNPRTOH-PSLBYKFTSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as benzoic acid esters. These are ester derivatives of benzoic acid.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Benzene and substituted derivatives

Sub Class

Benzoic acids and derivatives

Direct Parent

Benzoic acid esters

Alternative Parents

Substituents

Sulfanilide
Benzoate ester
4-alkoxyphenol
Phenoxy compound
Phenol ether
Benzoyl
Alkyl aryl ether
Aralkylamine
Phenol
1-hydroxy-2-unsubstituted benzenoid
Cyclohexylamine
Organic sulfonic acid amide
Organosulfonic acid amide
Sulfonyl
Aminosulfonyl compound
Organic sulfonic acid or derivatives
Organosulfonic acid or derivatives
1,2-aminoalcohol
Amino acid or derivatives
Carboxylic acid ester
Secondary alcohol
Secondary amine
Carboxylic acid derivative
Secondary aliphatic amine
Ether
Monocarboxylic acid or derivatives
Hydrochloride
Organic oxide
Organic nitrogen compound
Amine
Organopnictogen compound
Organic oxygen compound
Hydrocarbon derivative
Alcohol
Organonitrogen compound
Organooxygen compound
Organosulfur compound
Aromatic homomonocyclic compound

Molecular Framework

Aromatic homomonocyclic 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	0.021 g/L	ALOGPS
logP	3.13	ALOGPS
logP	1.91	ChemAxon
logS	-4.4	ALOGPS
pKa (Strongest Acidic)	7.44	ChemAxon
pKa (Strongest Basic)	9.98	ChemAxon
Physiological Charge	1	ChemAxon
Hydrogen Acceptor Count	7	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	134.19 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	132.3 m³·mol⁻¹	ChemAxon
Polarizability	55.14 Å³	ChemAxon
Number of Rings	3	ChemAxon
Bioavailability	0	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	splash10-0006-0000090000-fbe1da0d7a499b05655f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0006-0000090000-fbe1da0d7a499b05655f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0006-0000090000-fbe1da0d7a499b05655f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0006-0000090000-ff9209341291c4c1b34d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0006-0000090000-ff9209341291c4c1b34d	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0006-0000090000-ff9209341291c4c1b34d	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

Not Available

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

SAR150640 (CHEM019534)

Structure for CHEM019534: SAR150640