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118785-03-8 molecular structure
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4-{1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentaneamido}cyclohexane-1-carboxylic acid

ChemBase ID: 498
Molecular Formular: C29H41NO7
Molecular Mass: 515.63834
Monoisotopic Mass: 515.28830266
SMILES and InChIs

SMILES:
O=C(NC1CCC(CC1)C(=O)O)C1(CCCC1)C[C@@H](COCCOC)C(=O)Oc1cc2c(CCC2)cc1
Canonical SMILES:
COCCOC[C@@H](C(=O)Oc1ccc2c(c1)CCC2)CC1(CCCC1)C(=O)NC1CCC(CC1)C(=O)O
InChI:
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
InChIKey:
ZTWZVMIYIIVABD-RZMWZJFBSA-N

Cite this record

CBID:498 http://www.chembase.cn/molecule-498.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
4-{1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentaneamido}cyclohexane-1-carboxylic acid
IUPAC Traditional name
4-{1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentaneamido}cyclohexane-1-carboxylic acid
Brand Name
Candoxatrilat
Synonyms
Candoxatril
CAS Number
118785-03-8
PubChem SID
160963961
PubChem CID
5362417

DATA SOURCES

DATA SOURCES

All Sources Commercial Sources Non-commercial Sources
Data Source Data ID Price

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem ALOGPS 2.1
Acid pKa 4.2854137  H Acceptors
H Donor LogD (pH = 5.5) 3.4405584 
LogD (pH = 7.4) 1.7053081  Log P 4.6791506 
Molar Refractivity 138.1581 cm3 Polarizability 54.23496 Å3
Polar Surface Area 111.16 Å2 Rotatable Bonds 13 
Lipinski's Rule of Five false 
Log P 3.55  LOG S -5.36 
Solubility (Water) 2.25e-03 g/l 

PROPERTIES

PROPERTIES

Physical Property Bioassay(PubChem)
Hydrophobicity(logP)
3.7 expand Show data source

DETAILS

DETAILS

DrugBank DrugBank
DrugBank - DB00616 external link
Item Information
Drug Groups approved
Description Candoxatril is the orally-active prodrug of candoxatrilat (UK-73967), the active enantiomer of candoxatrilat (UK-69578), a potent neutral endopeptidase (NEP) inhibitor used in the treatment of chronic heart failure.
Indication For treatment of hypertension, improve exercise capacity in patients with CHF receiving angiotensin converting enzyme inhibition.
Pharmacology Candoxatril is the orally-active prodrug of candoxatrilat (UK-73967), the active enantiomer of candoxatrilat (UK-69578), a potent neutral endopeptidase (NEP) inhibitor used in the treatment of chronic heart failure in man.
Affected Organisms
Humans and other mammals

REFERENCES

REFERENCES

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PATENTS

PATENTS

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