UCSF

ZINC03774999

Draw Identity 99% 90% 80% 70%

Substance Information

In ZINC since Heavy atoms Benign functionality
September 26th, 2005 37 Yes

Popular Name: Candoxatril Candoxatril

Find On: PubMed — Wikipedia — Google

CAS Numbers: 123122-55-4 , [123122-55-4]

Other Names:

(alphaS)-1-((cis-4-Carboxycyclohexyl)carbamoyl)-alpha-((2-methoxyethoxy)methyl)cyclopentanepropionic acid

(alphaS)-1-((cis-4-Carboxycyclohexyl)carbamoyl)-alpha-((2-methoxyethoxy)methyl)cyclopentanepropionic acid; C29H41NO7; Candoxatrilat; Candoxatrilat [USAN:INN:BAN]; Cyclohexanecarboxylic acid, 4-(((1-((2S)-2-carboxy-3-(2-methoxyethoxy)propyl)cyclopentyl)car

tril

118785-03-8

123122-55-4

123122-55-4; Candoxatril (JAN/USAN/INN); D01070

3-(1-((4-Carboxycyclohexyl)carbamoyl)cyclopentyl)-2-(2-methoxyethoxymethyl)propanoic acid 5-indanyl ester

4-[[1-[(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-(2-methoxyethoxymethyl)-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid

4-[[1-[3-(2,3-dihydro-1H-inden-5-yloxy)-2-(2-methoxyethoxymethyl)-3-oxopropyl]cyclopentanecarbonyl]amino]cyclohexane-1-carboxylic acid

AC1L3U07

AC1NSFYL

C062766

C29H41NO7

Candoxatril (BAN

Candoxatril (JAN/USAN/INN)

Candoxatril [USAN:INN:BAN]

Candoxatrilat

CHEBI:152166

CHEBI:288288

CHEBI:3353

CHEMBL326116

CID122116

CID5362417

cis-4-{[(1-{(2S)-3-(2,3-dihydro-1H-inden-5-yloxy)-2-[(2-methoxyethoxy)methyl]-3-oxopropyl}cyclopentyl)carbonyl]amino}cyclohexanecarboxylic acid

Cyclohexanecarboxylic acid, 4-(((1-(2-carboxy-3-(2-methoxyethoxy)propyl)cyclopentyl)carbonyl)-amino)-, (4(S)-cis)

Cyclohexanecarboxylic acid, 4-(((1-(2-carboxy-3-(2-methoxyethoxy)propyl)cyclopentyl)carbonyl)amino)-, (4(S)-cis)-

Cyclohexanecarboxylic acid, 4-(((1-(3-((2,3-dihydro-1H-inden-5-yl)oxy)-2-((2-methoxyethoxy)methyl)-3-oxopropyl)cyclopentyl)carbonyl)amino)-

D01070

DAP001145

DB00616

INN

LS-172390

LS-172554

MFCD00865901

UK 79300

UK-79,300

UK-79300

USAN)

[4(S)-cis]-4-[[[1-[3-[(2,3-dihydro-1H-indeb5-yl)oxy]-2-[(2-methoxyethoxy)methyl]-3-oxopropyl]cyclopentyl]carbonyl]amino]cyclohexanecarboxylic acid

Download: MOL2 SDF SMILES Flexibase

Physical Representations

Type pH range xlogP Des A‑Pol Apolar desolvation (kcal/mol) Des Pol Polar desolvation (kcal/mol) H Don H-bond donors H Acc H-bond acceptors Chg Net charge tPSA (Ų) MWT Molecular weight (g/mol) RB Rotatable bonds DL
Ref Reference (pH 7) 3.58 0.64 -66.62 1 8 -1 113 514.639 13 ↓

Vendor Notes

Note Type Comments Provided By
ALOGPS_SOLUBILITY 2.25e-03 g/l DrugBank-approved

Activity (Go SEA)

Clustered Target Annotations
Code Description Organism Class Affinity (nM) LE (kcal/mol/atom) Type
NEP-2-E Neprilysin (cluster #2 Of 2), Eukaryotic Eukaryotes 65 0.27 Binding ≤ 10μM
ChEMBL Target Annotations
Uniprot Swissprot Description Affinity (nM) LE (kcal/mol/atom) Type
NEP_HUMAN P08473 Neprilysin, Human 65 0.27 Binding ≤ 1μM
NEP_RAT P07861 Neprilysin, Rat 28 0.29 Binding ≤ 1μM
NEP_HUMAN P08473 Neprilysin, Human 65 0.27 Binding ≤ 10μM
NEP_RAT P07861 Neprilysin, Rat 28 0.29 Binding ≤ 10μM

Reactome Annotations from Targets (via Uniprot)

Description Species
Metabolism of Angiotensinogen to Angiotensins

Analogs ( Draw Identity 99% 90% 80% 70% )