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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL91164
CHEMBL91164
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H26N4O

Additional synonyms for CHEMBL91164 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(CC1CCN(Cc2ccccc2)CC1)Nc3ccc(nn3)c4ccccc4
Standard InChI InChI=1S/C24H26N4O/c29-24(25-23-12-11-22(26-27-23)21-9-5-2-6 ...
Download InChI
Standard InChI Key OERKQZIKAWKIFT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL91164

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
386.5 386.2107 4.38 6 58.12 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.4 8.55 4.51 3.35 3 29 0.68

Structural Alerts

There are no structural alerts for CHEMBL91164

Compound Cross References

ChemSpider ChemSpider:OERKQZIKAWKIFT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL91164



BindingDB 50369856
IBM Patent System 5CF78BD1EDC77244EA7E6F86591F9D1A
PubChem 11079574
PubChem: Thomson Pharma 16149210
SureChEMBL SCHEMBL1752794
ZINC ZINC000013863649

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