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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL416477
CHEMBL416477
Compound Name
ChEMBL Synonyms A-81988
Max Phase 0
Trade Names
Molecular Formula C23H22N6O2

Additional synonyms for CHEMBL416477 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN(Cc1ccc(cc1)c2ccccc2c3nn[nH]n3)c4ncccc4C(=O)O
Standard InChI InChI=1S/C23H22N6O2/c1-2-14-29(22-20(23(30)31)8-5-13-24-22)1 ...
Download InChI
Standard InChI Key DLMNZGAILMQDHA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL416477

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
414.5 414.1804 4.04 8 107.89 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
1.76 5.96 4.36 .27 4 31 0.45

Structural Alerts

There are no structural alerts for CHEMBL416477

Compound Cross References

ChemSpider ChemSpider:DLMNZGAILMQDHA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL416477



ACToR 141887-34-5
BindingDB 50003154
EPA CompTox Dashboard DTXSID40161846
Guide to Pharmacology 3938
IBM Patent System 8F325A2CACB5E121C94A4576F60AF09F
MolPort MolPort-046-418-879
Nikkaji J509.637E
PubChem 132387
PubChem: Thomson Pharma 14806605 14855563
SureChEMBL SCHEMBL7048946

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