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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2112182
CHEMBL2112182
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H23N5O4

Additional synonyms for CHEMBL2112182 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(N[C@H]4C[C@H]5CCC4C5 ...
Download SMILES
Standard InChI InChI=1S/C17H23N5O4/c23-5-11-13(24)14(25)17(26-11)22-7-20-12 ...
Download InChI
Standard InChI Key YKPCEENRZZBDMC-WYVWDHDKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2112182

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
361.4 361.175 0.04 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 3.33 1.7 1.7 2 26 0.6

Structural Alerts

There are no structural alerts for CHEMBL2112182

Compound Cross References

ChemSpider ChemSpider:YKPCEENRZZBDMC-WYVWDHDKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2112182



BindingDB 50452575
PubChem 71454442

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