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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL297306
CHEMBL297306
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H31N5O3

Additional synonyms for CHEMBL297306 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(CCN1C(=O)CC2(CCCC2)CC1=O)CN3CCN(CC3)c4ncccn4
Standard InChI InChI=1S/C21H31N5O3/c27-17(16-24-10-12-25(13-11-24)20-22-7-3 ...
Download InChI
Standard InChI Key ULBWGYWYQRWZSY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL297306

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
401.5 401.2427 1.06 6 89.87 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.22 .76 .61 1 29 0.71

Structural Alerts

There are 3 structural alerts for CHEMBL297306. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ULBWGYWYQRWZSY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL297306



BindingDB 50142637
PubChem 44292507

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