ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL23382
CHEMBL23382
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H20N6O

Additional synonyms for CHEMBL23382 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(NCc2cnc3nc(N)nc(N)c3c2C)c(C)c1
Standard InChI InChI=1S/C17H20N6O/c1-9-6-12(24-3)4-5-13(9)20-7-11-8-21-16-1 ...
Download InChI
Standard InChI Key ZFJZAIOQBYYXHC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL23382

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
324.4 324.1699 2.43 4 111.97 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 3 0 7 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.81 .75 .7 3 24 0.68

Structural Alerts

There are 1 structural alerts for CHEMBL23382. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZFJZAIOQBYYXHC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL23382



BindingDB 50050385
PubChem 457346
PubChem: Thomson Pharma 15621145
ZINC ZINC000003815014

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