ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL421854
CHEMBL421854
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H28N8O2

Additional synonyms for CHEMBL421854 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)C\N=C(/Nc1cccc(c1)\C(=C/CCCC(=O)O)\c2cccnc2)\Nc3nn[nH]n ...
Download SMILES
Standard InChI InChI=1S/C23H28N8O2/c1-16(2)14-25-22(27-23-28-30-31-29-23)26 ...
Download InChI
Standard InChI Key JAANHRCZVHDEGF-KEBDBYFISA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL421854

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
448.5 448.2335 3.82 10 141.07 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 10 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.66 5.16 2.56 -1.61 3 33 0.21

Structural Alerts

There are 4 structural alerts for CHEMBL421854. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JAANHRCZVHDEGF-KEBDBYFISA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL421854



PubChem 10503638
PubChem: Thomson Pharma 15528644
ZINC ZINC000013796612

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