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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3601070
CHEMBL3601070
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H30N6O4

Additional synonyms for CHEMBL3601070 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)Oc1cc(Nc2ncc(c(N[C@@H]3C[C@H](CO)[C@@H](O)[C@H]3O)n2)c4 ...
Download SMILES
Standard InChI InChI=1S/C27H30N6O4/c1-15(2)37-23-12-18(9-10-28-23)30-27-29- ...
Download InChI
Standard InChI Key LXFJUSIWCMBIBJ-XTUVKROYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3601070

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
502.6 502.2329 3.27 8 145.54 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 5 1 10 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 5.08 1.34 1.34 4 37 0.24

Structural Alerts

There are no structural alerts for CHEMBL3601070

Compound Cross References

ChemSpider ChemSpider:LXFJUSIWCMBIBJ-XTUVKROYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3601070



PubChem 117885758
SureChEMBL SCHEMBL16481776
ZINC ZINC000473108282

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