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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1093149
CHEMBL1093149
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H27N5

Additional synonyms for CHEMBL1093149 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NCCCCN(Cc1nc2ccccc2[nH]1)[C@@H]3CCCc4cccnc34
Standard InChI InChI=1S/C21H27N5/c22-12-3-4-14-26(15-20-24-17-9-1-2-10-18(1 ...
Download InChI
Standard InChI Key WVLHHLRVNDMIAR-LJQANCHMSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1093149

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
349.5 349.2266 3.2 7 70.83 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 5 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.65 10.38 3.01 .25 3 26 0.64

Structural Alerts

There are 2 structural alerts for CHEMBL1093149. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WVLHHLRVNDMIAR-LJQANCHMSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1093149



BindingDB 50315287
IBM Patent System 6109D171979DDC0C655F12ECF052BC8B
PubChem 11233382
PubChem: Thomson Pharma 16317258
SureChEMBL SCHEMBL4716578

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