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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL345979
CHEMBL345979
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H24N6O2

Additional synonyms for CHEMBL345979 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCn1nc(C2CC2)c(C(=O)O)c1Cc3ccc(cc3)c4ccccc4c5nn[nH]n5
Standard InChI InChI=1S/C24H24N6O2/c1-2-13-30-20(21(24(31)32)22(27-30)17-11 ...
Download InChI
Standard InChI Key ZHPBUKZFPNASJH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL345979

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
428.5 428.1961 4.31 8 109.58 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
3.7 .77 5.02 .9 4 32 0.43

Structural Alerts

There are no structural alerts for CHEMBL345979

Compound Cross References

ChemSpider ChemSpider:ZHPBUKZFPNASJH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL345979



IBM Patent System 9026C3186CEC9DA1665562DF5CEC6149
PubChem 10670203
PubChem: Thomson Pharma 15702967
SureChEMBL SCHEMBL9040776
ZINC ZINC000013760997

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