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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL21513
CHEMBL21513
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H27N5O2

Additional synonyms for CHEMBL21513 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C\N=C(\NC#N)/Nc1cccc(c1)\C(=C/CCCC(=O)O)\c2cccnc2
Standard InChI InChI=1S/C23H27N5O2/c1-17(2)14-26-23(27-16-24)28-20-9-5-7-18 ...
Download InChI
Standard InChI Key SWLNUQSMWKYMJE-UFFVCSGVSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL21513

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
405.5 405.2165 4.26 9 110.4 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 3.24 .56 2 30 0.19

Structural Alerts

There are 8 structural alerts for CHEMBL21513. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SWLNUQSMWKYMJE-UFFVCSGVSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL21513



Brenda 118651
PubChem 10669026
PubChem: Thomson Pharma 15701756
SureChEMBL SCHEMBL9002193
ZINC ZINC000013796566

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