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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1788158
CHEMBL1788158
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H17N5NaO7PS

Additional synonyms for CHEMBL1788158 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES [Na+].CCSc1nc2c(N)ncnc2n1C3O[C@H](COP(=O)(O)[O-])[C@@H](O)[C ...
Download SMILES
Standard InChI InChI=1S/C12H18N5O7PS.Na/c1-2-26-12-16-6-9(13)14-4-15-10(6)1 ...
Download InChI
Standard InChI Key YZEZVAMCILCLBQ-VJMCTSSWSA-M

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1788158

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
407.4 407.0665 -0.75 6 186.07 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 5 1 12 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.86 3.7 -1.93 -6.18 2 26 0.3

Structural Alerts

There are 6 structural alerts for CHEMBL1788158. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YZEZVAMCILCLBQ-VJMCTSSWSA-M

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1788158



PubChem 54587712

UniChem REST Service Call:
https://www.ebi.ac.uk/unichem/rest/verbose_inchikey/YZEZVAMCILCLBQ-VJMCTSSWSA-M spacer
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