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ChEMBL Statistics
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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

Structural Alerts

There are no structural alerts for CHEMBL13662

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

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
eMolecules 591777
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
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