ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1092729
CHEMBL1092729
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H15N5O4

Additional synonyms for CHEMBL1092729 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1=CN([C@H]2C[C@@H]([C@@H](CO)O2)n3ccnn3)C(=O)NC1=O
Standard InChI InChI=1S/C12H15N5O4/c1-7-5-16(12(20)14-11(7)19)10-4-8(9(6-18 ...
Download InChI
Standard InChI Key CPWUCLYZTKEZPT-IVZWLZJFSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1092729

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
293.3 293.1124 -0.87 3 109.58 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 9 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.55 .75 -.16 -.16 1 21 0.75

Structural Alerts

There are no structural alerts for CHEMBL1092729

Compound Cross References

ChemSpider ChemSpider:CPWUCLYZTKEZPT-IVZWLZJFSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1092729



ACToR 122370-58-5
BindingDB 50314847
Brenda 88840
EPA CompTox Dashboard DTXSID60153586
Nikkaji J265.294C
PubChem 452142
SureChEMBL SCHEMBL9965127

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