ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1093806
CHEMBL1093806
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C26H21ClN6

Additional synonyms for CHEMBL1093806 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1cccc(Cn2c(ccc2c3ccccc3Cl)c4ccc(Nc5cncnc5)cc4)n1
Standard InChI InChI=1S/C26H21ClN6/c27-23-6-2-1-5-22(23)25-13-12-24(33(25)1 ...
Download InChI
Standard InChI Key CMRVVFISLQYZNR-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1093806

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
453 452.1516 6.03 6 81.65 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 1 6 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.84 4.47 4.47 5 33 0.33

Structural Alerts

There are 1 structural alerts for CHEMBL1093806. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:CMRVVFISLQYZNR-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1093806



BindingDB 50314997
Brenda 162261
IBM Patent System 37BFFD4B64457A16C63EF04FEBD0E501
PubChem 11546946
PubChem: Thomson Pharma 16649109
SureChEMBL SCHEMBL3007125
ZINC ZINC000034662244

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