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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL319227
CHEMBL319227
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H29N5O4

Additional synonyms for CHEMBL319227 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)C(=O)CCc2ccccc2)C=O
Standard InChI InChI=1S/C21H29N5O4/c22-21(23)24-12-4-8-16(14-27)25-19(29)17 ...
Download InChI
Standard InChI Key KLXDWSBPQXNVAQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL319227

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
415.5 415.222 0.13 11 145.45 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 4 0 9 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.07 13.54 .46 -1.54 1 30 0.13

Structural Alerts

There are 18 structural alerts for CHEMBL319227. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KLXDWSBPQXNVAQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL319227



BindingDB 50046343
PubChem 44333168

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