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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL230686
CHEMBL230686
Compound Name
ChEMBL Synonyms TG-100435
Max Phase 0
Trade Names
Molecular Formula C26H25Cl2N5O

Additional synonyms for CHEMBL230686 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cc(cc2nnc(Nc3ccc(OCCN4CCCC4)cc3)nc12)c5c(Cl)cccc5Cl
Standard InChI InChI=1S/C26H25Cl2N5O/c1-17-15-18(24-21(27)5-4-6-22(24)28)16 ...
Download InChI
Standard InChI Key OTTCBLPTHPBEEX-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Patent Bioactivity Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL230686

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
494.4 493.1436 6.53 7 63.17 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 1 1 6 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.59 5.39 3.27 4 34 0.32

Structural Alerts

There are no structural alerts for CHEMBL230686

Compound Cross References

ChemSpider ChemSpider:OTTCBLPTHPBEEX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL230686



BindingDB 50198782
Brenda 144308 219704
IBM Patent System 0B750E191690EBC40E4EF72EF3B148E8
PubChem 11562302
PubChem: Thomson Pharma 16664497
SureChEMBL SCHEMBL4266197
ZINC ZINC000028702706

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