ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL70611
CHEMBL70611
Compound Name AZALANSTAT
ChEMBL Synonyms RS-21607 -197 | AZALANSTAT DIHYDROCHLORIDE | AZALANSTAT
Max Phase 0
Trade Names
Molecular Formula C22H24ClN3O2S

Additional synonyms for CHEMBL70611 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ccc(SC[C@@H]2CO[C@](CCc3ccc(Cl)cc3)(Cn4ccnc4)O2)cc1
Standard InChI InChI=1S/C22H24ClN3O2S/c23-18-3-1-17(2-4-18)9-10-22(15-26-12 ...
Download InChI
Standard InChI Key VYNIUBZKEWJOJP-UNMCSNQZSA-N

Sources

  • Scientific Literature
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL70611

Molecule Features

CHEMBL70611 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y 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 AZALANSTAT
The Cochrane Collaboration AZALANSTAT

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 CHEMBL70611. 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
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL1908 Cytochrome P450 11B1 Homo sapiens 1.000
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL3622 Cytochrome P450 2C19 Homo sapiens 0.968

10uM


ChEMBL_ID Target Name Organism Score
CHEMBL5035 Heme oxygenase 1 Rattus norvegicus 1.000
CHEMBL3348 Heme oxygenase 2 Rattus norvegicus 1.000
CHEMBL1978 Cytochrome P450 19A1 Homo sapiens 1.000
CHEMBL1908 Cytochrome P450 11B1 Homo sapiens 1.000
CHEMBL3522 Cytochrome P450 17A1 Homo sapiens 1.000
CHEMBL340 Cytochrome P450 3A4 Homo sapiens 0.894
CHEMBL289 Cytochrome P450 2D6 Homo sapiens 0.321

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
430 429.1278 4.66 8 62.3 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.88 3.87 3.76 3 29 0.42

Structural Alerts

There are 3 structural alerts for CHEMBL70611. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VYNIUBZKEWJOJP-UNMCSNQZSA-N
Wikipedia Azalanstat

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL70611



ACToR 143393-27-5 143484-82-6
BindingDB 50044424
Brenda 39704 143431
FDA SRS 2NL79NI1WS
Guide to Pharmacology 8799
IBM Patent System CE101464538413AA3BC6C815070E953F
Nikkaji J673.303D
PubChem 60876
PubChem: Thomson Pharma 14856514
SureChEMBL SCHEMBL1230519

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