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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL440358
CHEMBL440358
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H26N6O

Additional synonyms for CHEMBL440358 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCn1nc(C)c(CO)c1Cc2ccc(cc2)c3ccccc3c4nn[nH]n4
Standard InChI InChI=1S/C23H26N6O/c1-3-4-13-29-22(21(15-30)16(2)26-29)14-17 ...
Download InChI
Standard InChI Key OBQQBZMZCCVVLY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL440358

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
402.5 402.2168 3.92 8 92.51 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.25 2.52 3.27 1.3 4 30 0.47

Structural Alerts

There are no structural alerts for CHEMBL440358

Compound Cross References

ChemSpider ChemSpider:OBQQBZMZCCVVLY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL440358



PubChem 10597249
PubChem: Thomson Pharma 15626518
ZINC ZINC000013761006

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