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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1230597
CHEMBL1230597
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H17N5O5

Additional synonyms for CHEMBL1230597 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC1=NC(=O)N(C=C1)[C@@H]2O[C@H](CNC(=O)c3ccncc3)[C@@H](O)[C@H ...
Download SMILES
Standard InChI InChI=1S/C15H17N5O5/c16-10-3-6-20(15(24)19-10)14-12(22)11(21 ...
Download InChI
Standard InChI Key XQXWUTWGJVGDNS-XIDUGBJDSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1230597

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
347.3 347.123 -1.73 4 152.59 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 4 0 10 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.91 4.26 -2.19 -2.19 2 25 0.51

Structural Alerts

There are no structural alerts for CHEMBL1230597

Compound Cross References

ChemSpider ChemSpider:XQXWUTWGJVGDNS-XIDUGBJDSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1230597



BindingDB 50443772
PDBe 829
PubChem 44251529
SureChEMBL SCHEMBL15358445
ZINC ZINC000058632617

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