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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL90027
CHEMBL90027
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H23N7O

Additional synonyms for CHEMBL90027 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1nc2c(C)cc(C)nc2n1Cc3ccc4C(=Cc5ccccc5C(=O)c4c3)c6nnn[nH]6
Standard InChI InChI=1S/C27H23N7O/c1-4-23-29-24-15(2)11-16(3)28-27(24)34(23 ...
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Standard InChI Key XWGXENDEGKYWCA-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL90027

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
461.5 461.1964 4.51 4 102.24 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.44 6.29 3.69 1.71 6 35 0.41

Structural Alerts

There are 2 structural alerts for CHEMBL90027. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:XWGXENDEGKYWCA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL90027



BindingDB 50031961
Nikkaji J687.261A
PubChem 10004489
PubChem: Thomson Pharma 14984354
ZINC ZINC000013742158

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