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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1790497
CHEMBL1790497
Compound Name DITEKIREN
ChEMBL Synonyms U-71038 | DITEKIREN
Max Phase 0
Trade Names
Molecular Formula C50H75N9O8

Additional synonyms for CHEMBL1790497 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC[C@H](C)[C@H](NC(=O)[C@@H](C[C@H](O)[C@H](CC(C)C)NC(=O)[C@ ...
Download SMILES
Standard InChI InChI=1S/C50H75N9O8/c1-11-33(6)43(47(64)53-29-35-20-15-16-22 ...
Download InChI
Standard InChI Key SASWSEQJAITMKS-JJNNLWIXSA-N

Sources

  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1790497

Molecule Features

CHEMBL1790497 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

ClinicalTrials.gov DITEKIREN
The Cochrane Collaboration DITEKIREN

Compound Bioactivity Summary

Compound Assay Summary

Compound Target Summary

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
930.2 929.5739 4.7 23 228.05 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 6 2 17 6 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.89 6.71 4.83 4.75 3 67 0.08

Structural Alerts

There are 4 structural alerts for CHEMBL1790497. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SASWSEQJAITMKS-JJNNLWIXSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1790497



BindingDB 50368278
Brenda 83512
EPA CompTox Dashboard DTXSID40145787
FDA SRS 5355S3W1IS
IBM Patent System 5A81641FE759CE0C7FAB884C00781607
PubChem 5464201
PubChem: Thomson Pharma 15064960 14841167
SureChEMBL SCHEMBL122368
ZINC ZINC000150340051

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