4-(carboxymethyl)-2-[(1r)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid (CED0067326)

Record Information

Version

1.0

Creation Date

2026-08-20 05:45:41 UTC

Update Date

2026-08-20 05:45:41 UTC

SynCED ID

CED0067326

Secondary Accession Numbers

CHEM201393

Identification

Common Name

4-(carboxymethyl)-2-[(1r)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid

Class

Small Molecule

Description

4-(carboxymethyl)-2-[(1r)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid belongs to the benzoic acids and derivatives, a subclass of benzene and substituted derivatives within the organic compounds. It has the formula C20H23BCl2N2O9. With an average molecular weight of 517.10 g/mol, 4-(carboxymethyl)-2-[(1r)-1-[[2-[(2,5-dichlorobenzoyl)amino]acetyl]amino]-3-methylbutyl]-6-oxo-1,3,2-dioxaborinane-4-carboxylic acid is a heavy molecule.

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Not Available

Chemical Formula

C₂₀H₂₃BCl₂N₂O₉

Average Molecular Mass

517.100 g/mol

Monoisotopic Mass

516.087 g/mol

CAS Registry Number

Not Available

IUPAC Name

Not Available

Traditional Name

Not Available

SMILES

Not Available

InChI Identifier

InChI=1S/C20H23BCl2N2O9/c1-10(2)5-14(21-33-17(29)8-20(34-21,19(31)32)7-16(27)28)25-15(26)9-24-18(30)12-6-11(22)3-4-13(12)23/h3-4,6,10,14H,5,7-9H2,1-2H3,(H,24,30)(H,25,26)(H,27,28)(H,31,32)/t14-,20?/m0/s1

InChI Key

YTXSYWAKVMZICI-PVCZSOGJSA-N

Chemical Taxonomy

Classification

Not classified

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Applications

Not Available

Biological Roles

proteasome inhibitor (PMC4305313 , PMC3156932 )?

Chemical Roles

Not Available

Organoleptic Effects

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

Not Available

Spectra

Not Available

Toxicity Profile

Toxicity Values

Toxicity Value	Organism	Dose Descriptor	Route of Exposure	Predicted or Experimental	Toxicity Rating	Reference
6295.0 Log mg/kg [3500:11000]	Rat	LD50	oral	predicted	Not Available	Not Available

Toxicity / Toxin Class

Not Available

Mechanism of Toxicity

Not Available

Carcinogenicity (IARC Classification)

Not Available

Minimum Risk Level

Not Available

Symptoms

Not Available

Treatment

Not Available

Health Effects

Health Effect	Relationship	Direction	Description	Reference

Exposure Sources

Source ID	Source	Sector	Reference
CEDs000696	Nanotechnology?Nanotechnology involves the manipulation of materials at the molecular or atomic level, typically within the range of 1 to 100 nanometers.	Industrial manufacturing & chemical processing	PubChem
CEDs01238	Functional Foods	Food, food processing & cookware	PMC12826023

Pathways

0 pathwaysPathway Source: PathBank

No pathways found

No metabolic pathways have been associated with this synthetic chemical

Targets

Structure	Protein	UniProt ID	Organism	Relationship	Details
Click to view 3D structure	Proteasome subunit beta type-5	P28074	Humans	Predicted (SEA)	Prediction Confidence Score 0.337 Applicability Domain 0.61 Statistical Significance 0.0076 Supporting Reference Compounds 72 E-value 59.3211
Click to view 3D structure	Proteasome subunit beta type-2	P49721	Humans	Predicted (SEA)	Prediction Confidence Score 0.293 Applicability Domain 0.61 Statistical Significance 0.0133 Supporting Reference Compounds 32 E-value 103.228
Click to view 3D structure	Proteasome subunit beta type-1	P20618	Humans	Predicted (SEA)	Prediction Confidence Score 0.282 Applicability Domain 0.61 Statistical Significance 0.0093 Supporting Reference Compounds 25 E-value 72.3219
Click to view 3D structure	ATP-dependent Clp protease proteolytic subunit	Q2G036	Staphylococcus aureus (strain NCTC 8325)	Predicted (SEA)	Prediction Confidence Score 0.253 Applicability Domain 0.61 Statistical Significance 2.10e-04 Supporting Reference Compounds 7 E-value 1.63483
Click to view 3D structure	Botulinum neurotoxin type E	Q00496	Clostridium botulinum	Predicted (SEA)	Prediction Confidence Score 0.224 Applicability Domain 0.235 Low confidence Statistical Significance 0.015 Supporting Reference Compounds 2 E-value 116.93
Click to view 3D structure	Free fatty acid receptor 1	Q76JV1	Macaca fascicularis	Predicted (SEA)	Prediction Confidence Score 0.22 Applicability Domain 0.22 Low confidence Statistical Significance 0.0224 Supporting Reference Compounds 1 E-value 174.694
Click to view 3D structure	Cytochrome P450 2C9	P11712	Humans	Predicted (SEA)	Prediction Confidence Score 0.219 Applicability Domain 0.232 Low confidence Statistical Significance 0.83 Supporting Reference Compounds 1245 E-value 6461.8
Click to view 3D structure	Cytochrome P450 3A4	P08684	Humans	Predicted (SEA)	Prediction Confidence Score 0.218 Applicability Domain 0.232 Low confidence Statistical Significance 0.8657 Supporting Reference Compounds 1538 E-value 6739.41
Click to view 3D structure	NACHT, LRR and PYD domains-containing protein 3	Q8R4B8	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.215 Applicability Domain 0.3 Statistical Significance 0.0514 Supporting Reference Compounds 29 E-value 399.834
Click to view 3D structure	Cytochrome P450 2D6	P10635	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.232 Low confidence Statistical Significance 0.8775 Supporting Reference Compounds 1130 E-value 6831.11
Click to view 3D structure	Cytochrome P450 1A2	P05177	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.232 Low confidence Statistical Significance 0.825 Supporting Reference Compounds 793 E-value 6422.87
Click to view 3D structure	Dual specificity protein phosphatase 26	Q9BV47	Humans	Predicted (SEA)	Prediction Confidence Score 0.209 Applicability Domain 0.209 Low confidence Statistical Significance 0.0034 Supporting Reference Compounds 1 E-value 26.5466
Click to view 3D structure	Kynurenine 3-monooxygenase	Q84HF5	Pseudomonas fluorescens	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.206 Low confidence Statistical Significance 0.0201 Supporting Reference Compounds 1 E-value 156.477
Click to view 3D structure	Voltage-gated inwardly rectifying potassium channel KCNH2	Q12809	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.227 Low confidence Statistical Significance 0.9246 Supporting Reference Compounds 1498 E-value 7197.86
Click to view 3D structure	Peroxisome proliferator-activated receptor gamma	P37231	Humans	Predicted (SEA)	Prediction Confidence Score 0.206 Applicability Domain 0.21 Low confidence Statistical Significance 0.4321 Supporting Reference Compounds 192 E-value 3363.71
Click to view 3D structure	Streptokinase A	P10520	Streptococcus pyogenes serotype M1	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.218 Low confidence Statistical Significance 0.5463 Supporting Reference Compounds 425 E-value 4252.59
Click to view 3D structure	Melanocortin receptor 4	P32245	Humans	Predicted (SEA)	Prediction Confidence Score 0.205 Applicability Domain 0.216 Low confidence Statistical Significance 0.2132 Supporting Reference Compounds 96 E-value 1659.9
Click to view 3D structure	Prostaglandin D2 receptor 2	Q9Y5Y4	Humans	Predicted (SEA)	Prediction Confidence Score 0.204 Applicability Domain 0.216 Low confidence Statistical Significance 0.2029 Supporting Reference Compounds 61 E-value 1579.33
Click to view 3D structure	Free fatty acid receptor 3	Q3UFD7	Mus musculus	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.202 Low confidence Statistical Significance 0.0127 Supporting Reference Compounds 1 E-value 98.5571
Click to view 3D structure	Sphingosine 1-phosphate receptor 5	Q9H228	Humans	Predicted (SEA)	Prediction Confidence Score 0.202 Applicability Domain 0.221 Low confidence Statistical Significance 0.2242 Supporting Reference Compounds 49 E-value 1745.77
Click to view 3D structure	Cytochrome P450 2C19	P33261	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.216 Low confidence Statistical Significance 0.8941 Supporting Reference Compounds 825 E-value 6960.73
Click to view 3D structure	Peroxisome proliferator-activated receptor delta	Q03181	Humans	Predicted (SEA)	Prediction Confidence Score 0.201 Applicability Domain 0.21 Low confidence Statistical Significance 0.3265 Supporting Reference Compounds 89 E-value 2541.7
Click to view 3D structure	Proteasome subunit beta type-8	P28062	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.292 Low confidence Statistical Significance 0.1439 Supporting Reference Compounds 38 E-value 1120.25
Click to view 3D structure	Sodium-dependent dopamine transporter	Q01959	Humans	Predicted (SEA)	Prediction Confidence Score 0.2 Applicability Domain 0.218 Low confidence Statistical Significance 0.7547 Supporting Reference Compounds 506 E-value 5875.05
Click to view 3D structure	Peroxisome proliferator-activated receptor alpha	Q07869	Humans	Predicted (SEA)	Prediction Confidence Score 0.199 Applicability Domain 0.207 Low confidence Statistical Significance 0.4051 Supporting Reference Compounds 127 E-value 3153.44
Click to view 3D structure	Flavin-containing monooxygenase 5	P49326	Humans	Known	Not Available