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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL351231
CHEMBL351231
Compound Name
ChEMBL Synonyms ABT-239
Max Phase 0
Trade Names
Molecular Formula C22H22N2O

Additional synonyms for CHEMBL351231 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1CCCN1CCc2oc3ccc(cc3c2)c4ccc(cc4)C#N
Standard InChI InChI=1S/C22H22N2O/c1-16-3-2-11-24(16)12-10-21-14-20-13-19(8 ...
Download InChI
Standard InChI Key KFHYZKCRXNRKRC-MRXNPFEDSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL351231

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
330.4 330.1732 4.77 4 40.17 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 0 0 3 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.13 5.37 2.8 3 25 0.69

Structural Alerts

There are no structural alerts for CHEMBL351231

Compound Cross References

ChemSpider ChemSpider:KFHYZKCRXNRKRC-MRXNPFEDSA-N
Wikipedia ABT-239

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL351231



BindingDB 50139391
eMolecules 28305594
EPA CompTox Dashboard DTXSID00196710
FDA SRS 86H6B395PI
Guide to Pharmacology 1218
IBM Patent System 09CAE809D0E596120278D7EEEBC7EB26
LINCS LSM-45529
MolPort MolPort-019-904-686
Nikkaji J2.053.309I
PubChem 9818903
PubChem: Thomson Pharma 14801907 14777478
SureChEMBL SCHEMBL118976
ZINC ZINC000003818809

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