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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL258534
CHEMBL258534
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H22N6O5

Additional synonyms for CHEMBL258534 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(N)nc(nc23)C#C[ ...
Download SMILES
Standard InChI InChI=1S/C21H22N6O5/c1-2-23-20(31)17-15(29)16(30)21(32-17)27 ...
Download InChI
Standard InChI Key WOAZCBPWCCREDO-OGPXJPENSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL258534

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
438.4 438.1652 -0.13 6 168.64 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 5 0 11 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.86 1.97 1.91 1.91 3 32 0.33

Structural Alerts

There are 2 structural alerts for CHEMBL258534. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WOAZCBPWCCREDO-OGPXJPENSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL258534



BindingDB 50003258
PubChem 23900137
ZINC ZINC000003929277

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