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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL28453
CHEMBL28453
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H29N5O2

Additional synonyms for CHEMBL28453 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C1C2CCCCC2C(=O)N1CCCCN3CCN(CC3)c4ncccn4
Standard InChI InChI=1S/C20H29N5O2/c26-18-16-6-1-2-7-17(16)19(27)25(18)11-4 ...
Download InChI
Standard InChI Key VRNLQFXRAPWSFK-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL28453

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
371.5 371.2321 1.55 6 69.64 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.72 1.01 .66 1 27 0.56

Structural Alerts

There are 5 structural alerts for CHEMBL28453. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VRNLQFXRAPWSFK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL28453



BindingDB 50020144
Nikkaji J419.159E
PubChem 15592394
SureChEMBL SCHEMBL10781927

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