ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL21852
CHEMBL21852
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H33N5O2

Additional synonyms for CHEMBL21852 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CCC\C=C(\c1cccnc1)/c2cccc(N\C(=N/C34CC5CC(CC(C5)C3)C4) ...
Download SMILES
Standard InChI InChI=1S/C29H33N5O2/c30-19-32-28(34-29-15-20-11-21(16-29)13- ...
Download InChI
Standard InChI Key RMDNILWXZXFTSB-MWRNPHMMSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL21852

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
483.6 483.2634 5.58 8 110.4 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 3 1 7 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.66 5.15 4.78 2.11 2 36 0.15

Structural Alerts

There are 9 structural alerts for CHEMBL21852. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RMDNILWXZXFTSB-MWRNPHMMSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL21852



Brenda 118659
PubChem 10552843
SureChEMBL SCHEMBL9002224
ZINC ZINC000013796581

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