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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL21639
CHEMBL21639
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H27N5O2

Additional synonyms for CHEMBL21639 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCC\C=C(\c1cccnc1)/c2cccc(N\C(=N/C3CCCC3)\NC#N)c2
Standard InChI InChI=1S/C24H27N5O2/c25-17-27-24(28-20-9-1-2-10-20)29-21-11- ...
Download InChI
Standard InChI Key JLQUGIOTHHQRSB-WSDLNYQXSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL21639

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
417.5 417.2165 4.55 8 110.4 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 7 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.66 5.16 3.31 .64 2 31 0.19

Structural Alerts

There are 8 structural alerts for CHEMBL21639. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JLQUGIOTHHQRSB-WSDLNYQXSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL21639



Brenda 118656
PubChem 10669649
PubChem: Thomson Pharma 15702396
SureChEMBL SCHEMBL9002185
ZINC ZINC000003932062

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