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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL383085
CHEMBL383085
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H15F6N5

Additional synonyms for CHEMBL383085 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES FC(F)(F)c1ccnc(c1)N2CCN(CC2)c3nc4cc(ccc4[nH]3)C(F)(F)F
Standard InChI InChI=1S/C18H15F6N5/c19-17(20,21)11-1-2-13-14(9-11)27-16(26- ...
Download InChI
Standard InChI Key HPIOMDNDAPEQIC-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL383085

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
415.3 415.1232 4.32 2 48.05 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
10.82 6.81 4.99 4.77 3 29 0.63

Structural Alerts

There are 1 structural alerts for CHEMBL383085. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:HPIOMDNDAPEQIC-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL383085



BindingDB 50188680
IBM Patent System FA4F2A75C88B52B55AE6863ED10D1C74
PubChem 11647317
PubChem: Thomson Pharma 16750719
SureChEMBL SCHEMBL4105380
ZINC ZINC000035997466

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