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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL130830
CHEMBL130830
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H25N7O5

Additional synonyms for CHEMBL130830 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(N[C@@H]4C ...
Download SMILES
Standard InChI InChI=1S/C17H25N7O5/c1-2-19-15(28)12-10(26)11(27)16(29-12)24 ...
Download InChI
Standard InChI Key YZAFDLABYTZOPG-ADKDIUSASA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL130830

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
407.4 407.1917 -1.51 5 180.67 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 6 2 12 7 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.92 4.5 -.72 -.72 2 29 0.34

Structural Alerts

There are 1 structural alerts for CHEMBL130830. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YZAFDLABYTZOPG-ADKDIUSASA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL130830



BindingDB 50085668
Nikkaji J1.258.960C
PubChem 44353045
ZINC ZINC000027323493

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