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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL72086
CHEMBL72086
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H15N3O5

Additional synonyms for CHEMBL72086 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=CN([C@@H]2O[C@H](CO)[C@@H](O)[C@H]2O)C(=O)N=C1N
Standard InChI InChI=1S/C10H15N3O5/c1-4-2-13(10(17)12-8(4)11)9-7(16)6(15)5( ...
Download InChI
Standard InChI Key ZAYHVCMSTBRABG-JXOAFFINSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL72086

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
257.3 257.1012 -2.25 2 130.83 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 4 0 8 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.48 4.58 -1.39 -1.39 1 18 0.47

Structural Alerts

There are no structural alerts for CHEMBL72086

Compound Cross References

ChemSpider ChemSpider:ZAYHVCMSTBRABG-JXOAFFINSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL72086



BindingDB 200216
ChEBI 20607
eMolecules 591922
FDA SRS TL9PB228DC
Human Metabolome Database HMDB0000982
IBM Patent System BDA1F95AFF802801B3E8FEC12273C47C
MolPort MolPort-003-958-734
Nikkaji J130.846G
PubChem 92918
PubChem: Thomson Pharma 14774542
SureChEMBL SCHEMBL41572
ZINC ZINC000006069529

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