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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL594901
CHEMBL594901
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H18F3N5O3

Additional synonyms for CHEMBL594901 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OCc1oc(nn1)c2ccc(nn2)N3CCC(CC3)Oc4ccccc4C(F)(F)F
Standard InChI InChI=1S/C19H18F3N5O3/c20-19(21,22)13-3-1-2-4-15(13)29-12-7- ...
Download InChI
Standard InChI Key ARWYZCAXZZDODL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL594901

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
421.4 421.1362 3.09 5 97.4 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 1 0 8 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.14 2.05 1.84 1.84 3 30 0.67

Structural Alerts

There are no structural alerts for CHEMBL594901

Compound Cross References

ChemSpider ChemSpider:ARWYZCAXZZDODL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL594901



BindingDB 50305767
Brenda 74562
IBM Patent System 8ED60E26FD0844C24BD57848F7D84582
PubChem 16042265
PubChem: Thomson Pharma 24426440
SureChEMBL SCHEMBL4262819
ZINC ZINC000034885561

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