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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1097321
CHEMBL1097321
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C35H44F2N4O5S

Additional synonyms for CHEMBL1097321 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN(CCC)C(=O)c1cc(C)cc(c1)C(=O)N[C@@H](Cc2cc(F)cc(F)c2)[C@H ...
Download SMILES
Standard InChI InChI=1S/C35H44F2N4O5S/c1-5-11-40(12-6-2)35(44)27-15-24(4)14 ...
Download InChI
Standard InChI Key PHORKLGJZXCIDK-DSPMFFIESA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1097321

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
670.8 670.3 4.21 13 119.05 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 1 9 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.89 6.94 6.33 6.23 3 47 0.25

Structural Alerts

There are 2 structural alerts for CHEMBL1097321. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PHORKLGJZXCIDK-DSPMFFIESA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1097321



BindingDB 50317027
IBM Patent System 1C7E7AA2C7219E558D741033030470DD
PubChem 11700321
PubChem: Thomson Pharma 16804791
SureChEMBL SCHEMBL8292707
ZINC ZINC000049802165

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