ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL13662
CHEMBL13662
Compound Name CI-218872
ChEMBL Synonyms CI-218872
Max Phase 0
Trade Names
Molecular Formula C13H9F3N4

Additional synonyms for CHEMBL13662 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1nnc2ccc(nn12)c3cccc(c3)C(F)(F)F
Standard InChI InChI=1S/C13H9F3N4/c1-8-17-18-12-6-5-11(19-20(8)12)9-3-2-4-1 ...
Download InChI
Standard InChI Key GUOQUXNJZHGPQF-UHFFFAOYSA-N

Alternate Forms of Compound in ChEMBL


CHEMBL13662

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
278.2 278.0779 3 2 43.08 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 4 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- .48 3.33 3.33 3 20 0.72

Structural Alerts

There are no structural alerts for CHEMBL13662

Compound Cross References

ChemSpider ChemSpider:GUOQUXNJZHGPQF-UHFFFAOYSA-N
PubChem SID: 11114190 SID: 46500445
Wikipedia CL-218,872

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL13662



ACToR 66548-69-4
BindingDB 50026756
ChEBI 92018
eMolecules 591777
EPA CompTox Dashboard DTXSID80216728
IBM Patent System A847BE3091EC3A367E494418A6BC13D6
LINCS LSM-1991
Nikkaji J22.059K
PubChem 107950
PubChem: Drugs of the Future 12012625
PubChem: Thomson Pharma 14750800
SureChEMBL SCHEMBL1320758
ZINC ZINC02568376

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