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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2333033
CHEMBL2333033
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H16F3N3O3

Additional synonyms for CHEMBL2333033 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCCNC(=O)N1C=C(C(=O)NC1=O)C(F)(F)F
Standard InChI InChI=1S/C12H16F3N3O3/c1-2-3-4-5-6-16-10(20)18-7-8(12(13,14) ...
Download InChI
Standard InChI Key LLRJQFMAXXADBL-UHFFFAOYSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2333033

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
307.3 307.1144 1.69 5 83.96 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.06 - 3 1.88 1 21 0.81

Structural Alerts

There are 5 structural alerts for CHEMBL2333033. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LLRJQFMAXXADBL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2333033



BindingDB 50431271
Brenda 205313 205573
PubChem 71720653
SureChEMBL SCHEMBL15539421
ZINC ZINC000095592849

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