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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL153453
CHEMBL153453
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H26N6O2

Additional synonyms for CHEMBL153453 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCn1nc(Cc2ccc(cc2)c3ccccc3c4nn[nH]n4)c(C(=O)O)c1CC
Standard InChI InChI=1S/C24H26N6O2/c1-3-5-14-30-21(4-2)22(24(31)32)20(27-30 ...
Download InChI
Standard InChI Key VLJLIYWVQUIPPP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL153453

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
430.5 430.2117 4.38 9 109.58 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 8 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.34 .64 5.68 1.55 4 32 0.41

Structural Alerts

There are no structural alerts for CHEMBL153453

Compound Cross References

ChemSpider ChemSpider:VLJLIYWVQUIPPP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL153453



PubChem 10812538
PubChem: Thomson Pharma 15852635
ZINC ZINC000013761000

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