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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL331240
CHEMBL331240
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H29N5O3

Additional synonyms for CHEMBL331240 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(=O)Nc1ccc(cc1)N2CCN(CC2)C(=O)COc3ccc4[nH]cc(CCN)c4c3
Standard InChI InChI=1S/C24H29N5O3/c1-17(30)27-19-2-4-20(5-3-19)28-10-12-29 ...
Download InChI
Standard InChI Key KVIJKSNSHKOAJQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL331240

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
435.5 435.227 1.55 7 103.69 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.45 .93 -1.22 3 32 0.52

Structural Alerts

There are no structural alerts for CHEMBL331240

Compound Cross References

ChemSpider ChemSpider:KVIJKSNSHKOAJQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL331240



BindingDB 50033442
Nikkaji J696.622E
PubChem 10365683
PubChem: Thomson Pharma 15379160
SureChEMBL SCHEMBL6606706
ZINC ZINC000013604984

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