ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1967931
CHEMBL1967931
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H13F2N5O3S

Additional synonyms for CHEMBL1967931 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Nc1ncnc2c1ncn2C3OC(CSC(F)F)C(O)C3O
Standard InChI InChI=1S/C11H13F2N5O3S/c12-11(13)22-1-4-6(19)7(20)10(21-4)18 ...
Download InChI
Standard InChI Key OEDUNIMOWCCRBV-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1967931

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
333.3 333.0707 -0.02 4 119.31 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
9 3 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.09 3.82 .28 .28 2 22 0.71

Structural Alerts

There are 1 structural alerts for CHEMBL1967931. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OEDUNIMOWCCRBV-UHFFFAOYSA-N
PubChem SID: 500256

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1967931



PubChem 369089

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