ContaminantDB: Candoxatril

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:08:43 UTC

Update Date

2016-11-09 01:16:00 UTC

Accession Number

CHEM019462

Identification

Common Name

Candoxatril

Class

Small Molecule

Description

Candoxatril is the orally-active prodrug of candoxatrilat (UK-73967), a potent neutral endopeptidase (NEP) inhibitor.

Contaminant Sources

HMDB Contaminants - Urine
ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
4-({1-[(S)-2-(indan-5-yloxycarbonyl)-3-(2-methoxy-ethoxy)-propyl]-cyclopentanecarbonyl}-amino)-cyclohexanecarboxylic acid	ChEBI
[4(S)-cis]-4-[[[1-[3-[(2,3-Dihydro-1H-indeb5-yl)oxy]-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentyl]carbonyl]amino]cyclohexanecarboxylic acid	ChEBI
4-({1-[(S)-2-(indan-5-yloxycarbonyl)-3-(2-methoxy-ethoxy)-propyl]-cyclopentanecarbonyl}-amino)-cyclohexanecarboxylate	Generator
[4(S)-cis]-4-[[[1-[3-[(2,3-Dihydro-1H-indeb5-yl)oxy]-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentyl]carbonyl]amino]cyclohexanecarboxylate	Generator

Chemical Formula

C₂₉H₄₁NO₇

Average Molecular Mass

515.638 g/mol

Monoisotopic Mass

515.288 g/mol

CAS Registry Number

123122-55-4

IUPAC Name

(1s,4s)-4-{1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentaneamido}cyclohexane-1-carboxylic acid

Traditional Name

candoxatril

SMILES

COCCOC[C@H](CC1(CCCC1)C(=O)N[C@H]1CC[C@H](CC1)C(O)=O)C(=O)OC1=CC2=C(CCC2)C=C1

InChI Identifier

InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20-5-4-6-22(20)17-25)18-29(13-2-3-14-29)28(34)30-24-10-7-21(8-11-24)26(31)32/h9,12,17,21,23-24H,2-8,10-11,13-16,18-19H2,1H3,(H,30,34)(H,31,32)/t21-,23-,24+/m0/s1

InChI Key

ZTWZVMIYIIVABD-OEMFJLHTSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as indanes. Indanes are compounds containing an indane moiety, which consists of a cyclopentane fused to a benzene ring.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Indanes

Sub Class

Not Available

Direct Parent

Indanes

Alternative Parents

Substituents

Indane
Fatty acid ester
Dicarboxylic acid or derivatives
Fatty amide
Fatty acyl
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid ester
Ether
Dialkyl ether
Carboxylic acid
Carboxylic acid derivative
Organooxygen compound
Organonitrogen compound
Organic oxygen compound
Carbonyl group
Organic nitrogen compound
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic compounds

External Descriptors

dicarboxylic acid monoester (CHEBI:3353 )
monocarboxylic acid (CHEBI:3353 )
monocarboxylic acid amide (CHEBI:3353 )

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	0.0022 g/L	ALOGPS
logP	3.55	ALOGPS
logP	4.68	ChemAxon
logS	-5.4	ALOGPS
pKa (Strongest Acidic)	4.29	ChemAxon
pKa (Strongest Basic)	1.32	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	6	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	111.16 Å²	ChemAxon
Rotatable Bond Count	13	ChemAxon
Refractivity	138.16 m³·mol⁻¹	ChemAxon
Polarizability	57.2 Å³	ChemAxon
Number of Rings	4	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 GC-MS	Predicted GC-MS Spectrum - GC-MS (Non-derivatized) - 70eV, Positive	splash10-001i-8903400000-268da98bf001b2697ad3	Spectrum
Predicted GC-MS	Predicted GC-MS Spectrum - GC-MS (1 TMS) - 70eV, Positive	splash10-00ea-9701230000-415d420bb3afba46e038	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 90V, Positive	splash10-00pl-9200000000-bc11c66d3ece45e09e88	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 75V, Positive	splash10-00pi-9600000000-83441da8ede7797f50e7	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-057r-2900000000-60fd63861087a3fe92d9	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 60V, Positive	splash10-057i-6900000000-d1197406ad3d8cefddfa	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 45V, Positive	splash10-057r-2900000000-0e86e71ecc29989958e8	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 15V, Positive	splash10-053r-0009000000-f592f37f904e3e76bf19	Spectrum
LC-MS/MS	LC-MS/MS Spectrum - 30V, Positive	splash10-0569-1986000000-e7ba3bddb330c80b7ce9	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0714950000-0d88710626c10ccc6895	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-1924400000-1212988199020b7a6e78	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-015c-4951100000-c7b3c19e54fc433cebc6	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-03di-2302690000-82a62f70e9d322ce04e4	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-0h60-1409510000-c92b3392f22113ddb47a	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-001i-6910000000-a9c7701cff60595f6454	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-014i-0001390000-c54e9b5c348fb0757710	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-017i-3386960000-eb7472fe7ae253206129	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0170-6921420000-e5f0c1c9c0d663cf9dff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0bt9-0010910000-64ff1f2df639c0ba09b2	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000f-0736910000-09ca3f3a4172911e6edc	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-01ox-8912370000-d08f092f5a2aef1c655f	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

DB00616

HMDB ID

HMDB0014754

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

Candoxatril

Chemspider ID

16736409

ChEBI ID

3353

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

Candoxatril (CHEM019462)

Structure for CHEM019462: Candoxatril