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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL21647
CHEMBL21647
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H27N3O3

Additional synonyms for CHEMBL21647 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)NC(=O)Nc1cccc(c1)\C(=C/CCCC(=O)O)\c2cccnc2
Standard InChI InChI=1S/C22H27N3O3/c1-22(2,3)25-21(28)24-18-10-6-8-16(14-18 ...
Download InChI
Standard InChI Key CZEHIPZTTDKBEM-YBFXNURJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL21647

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
381.5 381.2052 4.69 7 91.32 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 3 0 6 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.65 5.11 2.74 .07 2 28 0.61

Structural Alerts

There are 2 structural alerts for CHEMBL21647. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CZEHIPZTTDKBEM-YBFXNURJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL21647



BindingDB 50075634
PubChem 10762411
PubChem: Thomson Pharma 15799913
ZINC ZINC000013796593

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