ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1096894
CHEMBL1096894
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C36H40N10O6

Additional synonyms for CHEMBL1096894 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCNC(=O)[C@H]1O[C@H]([C@H](O)[C@@H]1O)n2cnc3c(NCC(c4ccccc4)c ...
Download SMILES
Standard InChI InChI=1S/C36H40N10O6/c1-2-37-33(49)29-27(47)28(48)35(52-29)4 ...
Download InChI
Standard InChI Key ZLDNGTPGRKLXMI-LQHHRKQYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1096894

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
708.8 708.3132 1.45 14 217.54 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
12 7 3 16 7 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.7 5.01 3.87 3.87 5 52 0.08

Structural Alerts

There are 2 structural alerts for CHEMBL1096894. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZLDNGTPGRKLXMI-LQHHRKQYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1096894



BindingDB 50316210
PubChem 46886597
ZINC ZINC000049780227

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