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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL45891
CHEMBL45891
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H23N5O4

Additional synonyms for CHEMBL45891 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NC4CCCCC4)ncnc23
Standard InChI InChI=1S/C16H23N5O4/c22-6-10-12(23)13(24)16(25-10)21-8-19-11 ...
Download InChI
Standard InChI Key SZBULDQSDUXAPJ-XNIJJKJLSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL45891

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
349.4 349.175 0.18 4 125.55 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.12 3.51 1.63 1.63 2 25 0.62

Structural Alerts

There are no structural alerts for CHEMBL45891

Compound Cross References

ChemSpider ChemSpider:SZBULDQSDUXAPJ-XNIJJKJLSA-N
PubChem SID: 50106092 SID: 90341655

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL45891



BindingDB 50009552
eMolecules 26750247
Guide to Pharmacology 423
IBM Patent System 78469D02C43CCD28CAC6C79CE30E5E72
MolPort MolPort-027-835-536
Nikkaji J265.088F
PubChem 9841284
PubChem: Thomson Pharma 14802819
SureChEMBL SCHEMBL145856
ZINC ZINC000004217017

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