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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL459850
CHEMBL459850
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H19F3N6O2

Additional synonyms for CHEMBL459850 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)N(Cc2cnc(N)nc12)c3cc(NC(=O)c4cccc(c4)C(F)(F)F)ccc3C
Standard InChI InChI=1S/C22H19F3N6O2/c1-12-6-7-16(28-19(32)13-4-3-5-15(8-13 ...
Download InChI
Standard InChI Key ZWVLMQTXUWMUII-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL459850

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
456.4 456.1522 4.21 3 104.45 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.82 6.31 2.59 2.58 3 33 0.61

Structural Alerts

There are 1 structural alerts for CHEMBL459850. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:ZWVLMQTXUWMUII-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL459850



BindingDB 50242740
IBM Patent System 9B485F66D2B5E4AC8748921C22EF213A
Nikkaji J2.647.610K
PubChem 10062694
SureChEMBL SCHEMBL3143846
ZINC ZINC000034150374

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