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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1083118
CHEMBL1083118
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H19F2N3O3S

Additional synonyms for CHEMBL1083118 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC[C@@H](O)CCN1c2ccccc2N(c3cc(F)ccc3F)S1(=O)=O
Standard InChI InChI=1S/C17H19F2N3O3S/c1-20-11-13(23)8-9-21-15-4-2-3-5-16(1 ...
Download InChI
Standard InChI Key UJEHPOIYQOLYRD-ZDUSSCGKSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1083118

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
383.4 383.1115 2.14 6 72.88 BASE


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
- 9.46 1.59 -.52 2 26 0.8

Structural Alerts

There are 1 structural alerts for CHEMBL1083118. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UJEHPOIYQOLYRD-ZDUSSCGKSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1083118



BindingDB 50319575
IBM Patent System 99D03A3AAA4BD7E140BF3C4C667D727F
PubChem 46831392
PubChem: Thomson Pharma 99209791
SureChEMBL SCHEMBL4062948
ZINC ZINC000049037376

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