ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL378900
CHEMBL378900
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C47H68N12

Additional synonyms for CHEMBL378900 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N=C(NCCCNCCCCCCCNCCCNC(=N)NC(=N)NCCC(c1ccccc1)c2ccccc2)NC(=N ...
Download SMILES
Standard InChI InChI=1S/C47H68N12/c48-44(58-46(50)56-36-28-42(38-20-8-4-9-2 ...
Download InChI
Standard InChI Key VEHIZKIENTWGCN-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL378900

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
801.1 800.569 6.97 34 191.64 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 12 3 12 12 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 12.29 7.21 1.12 4 59 0.01

Structural Alerts

There are 10 structural alerts for CHEMBL378900. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:VEHIZKIENTWGCN-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL378900



BindingDB 50185388
Brenda 142803
IBM Patent System AE4A3CDA2B344BBE043B553C0B16A17C
PubChem 16047280
PubChem: Thomson Pharma 24433456
SureChEMBL SCHEMBL10045252
ZINC ZINC000095538312

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