ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL566337
CHEMBL566337
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H27N9O2

Additional synonyms for CHEMBL566337 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCC1=C2C(N=CN=C2Nc3ccc4c(cnn4Cc5ccccc5)c3)N=C1NC(=O)OCCn6ccn ...
Download SMILES
Standard InChI InChI=1S/C28H27N9O2/c1-2-22-24-26(30-17-31-27(24)34-25(22)35 ...
Download InChI
Standard InChI Key RWAFVRRIJKQZIU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL566337

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
521.6 521.2288 4 7 123.08 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
10 2 1 11 2 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.04 3.08 1.19 4 39 0.38

Structural Alerts

There are 1 structural alerts for CHEMBL566337. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RWAFVRRIJKQZIU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL566337



BindingDB 50299497
PubChem 45483691

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