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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL400614
CHEMBL400614
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H26N4O2

Additional synonyms for CHEMBL400614 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C([C@@H]1CN[C@@H](C1)C(=O)N2CCC[C@H]2C#N)N3CCCCCC3
Standard InChI InChI=1S/C17H26N4O2/c18-11-14-6-5-9-21(14)17(23)15-10-13(12- ...
Download InChI
Standard InChI Key IQCOWROPCJZUPP-KKUMJFAQSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL400614

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
318.4 318.2056 0.88 2 76.44 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.6 1.82 .8 0 23 0.82

Structural Alerts

There are 1 structural alerts for CHEMBL400614. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IQCOWROPCJZUPP-KKUMJFAQSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL400614



BindingDB 50205203
Brenda 36744
PubChem 44429623
ZINC ZINC000028816295

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