ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1089137
CHEMBL1089137
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H23ClN4O

Additional synonyms for CHEMBL1089137 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1cccc(Cn2c(ccc2c3ccccc3Cl)c4ccc(OCCCC#N)cc4)n1
Standard InChI InChI=1S/C26H23ClN4O/c27-23-8-2-1-7-22(23)25-15-14-24(31(25) ...
Download InChI
Standard InChI Key CERJQPWNRISSQS-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1089137

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
442.9 442.156 6.14 8 76.86 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 1 5 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.84 4.24 4.23 4 32 0.33

Structural Alerts

There are 3 structural alerts for CHEMBL1089137. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CERJQPWNRISSQS-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1089137



BindingDB 50315004
Brenda 82025
IBM Patent System BAAB918C785C77BCE5EA5B4AA495E58E
PDBe 625
PubChem 11719190
PubChem: Thomson Pharma 16824246
ZINC ZINC000034642784

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