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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL319396
CHEMBL319396
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H30N6O5

Additional synonyms for CHEMBL319396 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)NCCCC(NC(=O)C1CCCN1C(=O)N[C@H](Cc2ccccc2)C(=O)O)C=O
Standard InChI InChI=1S/C21H30N6O5/c22-20(23)24-10-4-8-15(13-28)25-18(29)17 ...
Download InChI
Standard InChI Key NIMDCAKAZPDUEO-AQFXKWCLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL319396

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
446.5 446.2278 -0.2 11 177.71 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 6 1 11 7 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.3 13.35 -1.94 -4.44 1 32 0.12

Structural Alerts

There are 12 structural alerts for CHEMBL319396. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NIMDCAKAZPDUEO-AQFXKWCLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL319396



BindingDB 50046345
PubChem 44333258

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