ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL230899
CHEMBL230899
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H26N6O

Additional synonyms for CHEMBL230899 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12)c5ccccn5
Standard InChI InChI=1S/C25H26N6O/c1-18-16-19(22-6-2-3-11-26-22)17-23-24(18 ...
Download InChI
Standard InChI Key HWGLMIBKWILESK-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Patent Bioactivity Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL230899

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
426.5 426.2168 4.61 7 76.06 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.58 3.64 1.51 4 32 0.46

Structural Alerts

There are no structural alerts for CHEMBL230899

Compound Cross References

ChemSpider ChemSpider:HWGLMIBKWILESK-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL230899



BindingDB 50198798
IBM Patent System 280B08244ED2BD7A0E2367A6CEE677C4
PubChem 44425262
SureChEMBL SCHEMBL4264690
ZINC ZINC000028702756

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