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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1230628
CHEMBL1230628
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C10H13N5O5

Additional synonyms for CHEMBL1230628 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC1=NC2=C(NC(=O)N2[C@H]3C[C@H](O)[C@@H](CO)O3)C(=O)N1
Standard InChI InChI=1S/C10H13N5O5/c11-9-13-7-6(8(18)14-9)12-10(19)15(7)5-1 ...
Download InChI
Standard InChI Key HCAJQHYUCKICQH-VPENINKCSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1230628

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
283.2 283.0917 -2.36 2 159.25 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 5 0 10 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.86 5.53 -1.11 -1.24 2 20 0.41

Structural Alerts

There are no structural alerts for CHEMBL1230628

Compound Cross References

ChemSpider ChemSpider:HCAJQHYUCKICQH-VPENINKCSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1230628



ACToR 88847-89-6
Brenda 18472
ChEBI 40304
DrugBank DB02502
eMolecules 1933309
Human Metabolome Database HMDB0003333
IBM Patent System F22E3A329F4A96BE1D4D0CD800A00A44
MolPort MolPort-028-720-532
Nikkaji J264.621H
PDBe 8HG
PubChem 73318
PubChem: Thomson Pharma 14897659 15987088 15667796
SureChEMBL SCHEMBL114652
ZINC ZINC000016051666

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