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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL605742
CHEMBL605742
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C24H22N6O4

Additional synonyms for CHEMBL605742 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cccc(CNC(=O)c2cc(cc(C)n2)c3nnn(Cc4ccc(cc4)C(=O)O)n3)c1
Standard InChI InChI=1S/C24H22N6O4/c1-15-10-19(12-21(26-15)23(31)25-13-17-4 ...
Download InChI
Standard InChI Key NAQYQAFYLLAUJD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL605742

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
458.5 458.1703 2.73 8 132.12 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 2 0 10 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.07 - 3.56 .64 4 34 0.41

Structural Alerts

There are no structural alerts for CHEMBL605742

Compound Cross References

ChemSpider ChemSpider:NAQYQAFYLLAUJD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL605742



BindingDB 50305844
Brenda 82364
PubChem 46225476
ZINC ZINC000045384782

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