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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL122212
CHEMBL122212
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C31H37N3O3

Additional synonyms for CHEMBL122212 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1cc(Cn2c(CC)nc3c(C)cc(C)nc23)cc(CCC)c1OC(C(=O)O)c4ccccc4
Standard InChI InChI=1S/C31H37N3O3/c1-6-12-24-17-22(19-34-26(8-3)33-27-20(4 ...
Download InChI
Standard InChI Key OOYQGDVIRBFSHS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL122212

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
499.7 499.2835 6.77 11 77.24 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 1 6 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.77 6.38 6.92 3.59 4 37 0.25

Structural Alerts

There are no structural alerts for CHEMBL122212

Compound Cross References

ChemSpider ChemSpider:OOYQGDVIRBFSHS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL122212



ACToR 153275-22-0
BindingDB 50042746
IBM Patent System 44B9C60EFCC2B0AD67C07A683D9DCC85
Nikkaji J655.484I
PubChem 192626
PubChem: Thomson Pharma 15504988
SureChEMBL SCHEMBL9127065

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