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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL35084
CHEMBL35084
Compound Name CANDOXATRIL
ChEMBL Synonyms UK-79300 | Candoxatril
Max Phase 0
Trade Names
Molecular Formula C29H41NO7

Additional synonyms for CHEMBL35084 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COCCOC[C@H](CC1(CCCC1)C(=O)N[C@@H]2CC[C@@H](CC2)C(=O)O)C(=O) ...
Download SMILES
Standard InChI InChI=1S/C29H41NO7/c1-35-15-16-36-19-23(27(33)37-25-12-9-20- ...
Download InChI
Standard InChI Key ZTWZVMIYIIVABD-OEMFJLHTSA-N

Molecule Features

CHEMBL35084 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

Number of clinical trials registered at clinicaltrials.gov
Number of reviews at The Cochrane Collaboration
Number of entries at British National Formulary

Structural Alerts

There are 6 structural alerts for CHEMBL35084. To view alerts please click here.

Alternate Forms of Compound in ChEMBL


CHEMBL35084

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Target Predictions

The two tables below display ChEMBL single-protein targets which are predicted to interact with CHEMBL35084. A 1uM and 10 uM cut-off have been applied to ChEMBL bioactivity data used to generate the respective models and the yellow coloured rows correspond to genuine predictions, i.e. targets not included in the original training set for this compound.


1uM


ChEMBL_ID Target Name Organism Score
CHEMBL1944 Neprilysin Homo sapiens 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 0.983

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL1944 Neprilysin Homo sapiens 1.000
CHEMBL3369 Neprilysin Rattus norvegicus 0.939

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
515.6 515.2883 4.65 13 111.16 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 1 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.7 - 3.28 .64 1 37 0.22

Compound Cross References

ChemSpider ChemSpider:ZTWZVMIYIIVABD-OEMFJLHTSA-N
PubChem SID: 144210768

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL35084



ACToR 123122-55-4
ChEBI 3353
DrugBank DB00616
EPA CompTox Dashboard DTXSID6047286
FDA SRS ACP75508EE
Guide to Pharmacology 6492
Human Metabolome Database HMDB14754
IBM Patent System 75318E56E25079BF5F0F022A78B7BDA6
Nikkaji J391.069E
PubChem: Thomson Pharma 14811493
SureChEMBL SCHEMBL121666

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/ZTWZVMIYIIVABD-OEMFJLHTSA-N spacer
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