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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL82831
CHEMBL82831
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H20F2N4O2

Additional synonyms for CHEMBL82831 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1c(F)c(Oc2cccc(Nc3ccccc3)c2)nc(Oc4cccc(c4)C(=N)N)c1F
Standard InChI InChI=1S/C25H20F2N4O2/c1-15-21(26)24(32-19-11-5-7-16(13-19)2 ...
Download InChI
Standard InChI Key IXHICQQVOWCMCZ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL82831

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
446.5 446.1554 6.28 7 93.25 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 1 6 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 10.66 5.8 3.83 4 33 0.23

Structural Alerts

There are 5 structural alerts for CHEMBL82831. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IXHICQQVOWCMCZ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL82831



BindingDB 50370091
IBM Patent System 7A8170B05AF875A64A765548EEA13CC8
PubChem 10950363
PubChem: Thomson Pharma 16004040
SureChEMBL SCHEMBL6576571
ZINC ZINC000013474016

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