ContaminantDB: Delapril hydrochloride

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

Record Information

Version

1.0

Creation Date

2016-05-22 06:33:42 UTC

Update Date

2016-11-09 01:16:04 UTC

Accession Number

CHEM019839

Identification

Common Name

Delapril hydrochloride

Class

Small Molecule

Description

Contaminant Sources

ToxCast & Tox21 Chemicals

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
Adecut	Kegg
N-(2,3-Dihydro-1H-inden-2-yl)-N-(N-(1-(ethoxycarbonyl)-3-phenylpropyl)alanyl)glycine	MeSH
Delapril	MeSH
Derapril	MeSH
2-[2,3-dihydro-1H-Inden-2-yl-[(2S)-2-[[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino]propanoyl]amino]acetate;hydrochloride	Generator

Chemical Formula

C₂₆H₃₃ClN₂O₅

Average Molecular Mass

489.010 g/mol

Monoisotopic Mass

488.208 g/mol

CAS Registry Number

83435-67-0

IUPAC Name

2-[(2S)-N-(2,3-dihydro-1H-inden-2-yl)-2-{[(2S)-1-ethoxy-1-oxo-4-phenylbutan-2-yl]amino}propanamido]acetic acid hydrochloride

Traditional Name

delapril hydrochloride

SMILES

Cl.[H][C@@](C)(N[C@@]([H])(CCC1=CC=CC=C1)C(=O)OCC)C(=O)N(CC(O)=O)C1CC2=CC=CC=C2C1

InChI Identifier

InChI=1S/C26H32N2O5.ClH/c1-3-33-26(32)23(14-13-19-9-5-4-6-10-19)27-18(2)25(31)28(17-24(29)30)22-15-20-11-7-8-12-21(20)16-22;/h4-12,18,22-23,27H,3,13-17H2,1-2H3,(H,29,30);1H/t18-,23-;/m0./s1

InChI Key

FDJCVHVKXFIEPJ-JCNFZFLDSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as peptoid-peptide hybrids. Peptoid-peptide hybrids are compounds containing a peptoid-peptide backbone, which consists alternating amino acid and n-substituted amino acids linked to each other by a peptide bond.

Kingdom

Organic compounds

Super Class

Organic acids and derivatives

Class

Peptidomimetics

Sub Class

Peptoid-peptide hybrids

Direct Parent

Peptoid-peptide hybrids

Alternative Parents

Substituents

Peptoid/peptide hybrid
Alpha-dipeptide
Alpha-amino acid ester
N-acyl-alpha-amino acid
N-acyl-alpha amino acid or derivatives
Alpha-amino acid amide
Alanine or derivatives
Alpha-amino acid or derivatives
Indane
Fatty acid ester
Aralkylamine
Monocyclic benzene moiety
Dicarboxylic acid or derivatives
Fatty acyl
Benzenoid
Tertiary carboxylic acid amide
Amino acid or derivatives
Carboxamide group
Carboxylic acid ester
Amino acid
Secondary aliphatic amine
Carboxylic acid
Secondary amine
Carboxylic acid derivative
Organic oxide
Organic oxygen compound
Organooxygen compound
Carbonyl group
Organic nitrogen compound
Amine
Organopnictogen compound
Hydrocarbon derivative
Hydrochloride
Organonitrogen compound
Aromatic homopolycyclic compound

Molecular Framework

Aromatic homopolycyclic 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	0.0054 g/L	ALOGPS
logP	1.69	ALOGPS
logP	2.17	ChemAxon
logS	-4.9	ALOGPS
pKa (Strongest Acidic)	3.82	ChemAxon
pKa (Strongest Basic)	5.21	ChemAxon
Physiological Charge	-1	ChemAxon
Hydrogen Acceptor Count	5	ChemAxon
Hydrogen Donor Count	2	ChemAxon
Polar Surface Area	95.94 Å²	ChemAxon
Rotatable Bond Count	12	ChemAxon
Refractivity	124.64 m³·mol⁻¹	ChemAxon
Polarizability	49.48 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, Positive	splash10-000i-0000900000-5d7b4b167a1f00987887	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-000i-0000900000-5d7b4b167a1f00987887	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-000i-0000900000-5d7b4b167a1f00987887	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-000i-0000900000-9d1c107b1561a8607b0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-000i-0000900000-9d1c107b1561a8607b0e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-000i-0000900000-9d1c107b1561a8607b0e	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

5362115

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

Delapril hydrochloride (CHEM019839)

Structure for CHEM019839: Delapril hydrochloride