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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL333534
CHEMBL333534
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H23N7O2

Additional synonyms for CHEMBL333534 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCN(Cc1ccc(cc1)c2ccccc2c3nn[nH]n3)c4ncncc4C(=O)O
Standard InChI InChI=1S/C23H23N7O2/c1-2-3-12-30(22-20(23(31)32)13-24-15-25- ...
Download InChI
Standard InChI Key AHZXSVWCNDLJER-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL333534

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
429.5 429.1913 3.83 9 120.78 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 2 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.04 6.73 4.33 .39 4 32 0.41

Structural Alerts

There are no structural alerts for CHEMBL333534

Compound Cross References

ChemSpider ChemSpider:AHZXSVWCNDLJER-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL333534



ACToR 141872-46-0
BindingDB 50003155
EPA CompTox Dashboard DTXSID70161839
IBM Patent System E620DC0E4243C1069ED93B9D854B28E9
MolPort MolPort-039-032-861
Nikkaji J509.641C
PubChem 192314
PubChem: Thomson Pharma 14856478 15056680
SureChEMBL SCHEMBL7939345
ZINC ZINC000001533713

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