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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL99093
CHEMBL99093
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H25F3N4O2

Additional synonyms for CHEMBL99093 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCC(C)n1c(CC)nc2c(ccnc12)c3ccc(OCCO)nc3C(F)(F)F
Standard InChI InChI=1S/C21H25F3N4O2/c1-4-6-13(3)28-16(5-2)26-18-14(9-10-25 ...
Download InChI
Standard InChI Key DQSXTMFWUIYRAO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL99093

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
422.4 422.193 4.96 9 73.06 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.8 3.25 4.01 4.01 3 30 0.53

Structural Alerts

There are no structural alerts for CHEMBL99093

Compound Cross References

ChemSpider ChemSpider:DQSXTMFWUIYRAO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL99093



Nikkaji J1.845.488B
PubChem 44329941

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