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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL98950
CHEMBL98950
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H32N4O4

Additional synonyms for CHEMBL98950 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCNC(=O)CCCNC(=O)[C@H](CC(C)C)NC(=O)N1CCOCC1
Standard InChI InChI=1S/C17H32N4O4/c1-4-18-15(22)6-5-7-19-16(23)14(12-13(2) ...
Download InChI
Standard InChI Key DWUSURHKYCHINY-AWEZNQCLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL98950

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
356.5 356.2424 0.48 9 99.77 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.59 - -.27 -.27 0 25 0.52

Structural Alerts

There are 3 structural alerts for CHEMBL98950. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DWUSURHKYCHINY-AWEZNQCLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL98950



BindingDB 50039996
PubChem 44330977
ZINC ZINC000026737445

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