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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL27415
CHEMBL27415
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H21ClF2N6

Additional synonyms for CHEMBL27415 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cn1c2ccnc(Cl)c2c3ncnc(N4CCN(CCc5ccc(F)c(F)c5)CC4)c13
Standard InChI InChI=1S/C22H21ClF2N6/c1-29-17-4-6-26-21(23)18(17)19-20(29)2 ...
Download InChI
Standard InChI Key GLTOTRUXBZKBKI-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL27415

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
442.9 442.1484 3.81 4 50.08 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 6 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.66 3.65 3.6 4 31 0.45

Structural Alerts

There are 5 structural alerts for CHEMBL27415. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GLTOTRUXBZKBKI-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL27415



BindingDB 50140859
IBM Patent System 54B171D7C84A27F482295450FB769EFD
PubChem 11212921
PubChem: Thomson Pharma 16295452
SureChEMBL SCHEMBL6917921
ZINC ZINC000013559670

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