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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1242979
CHEMBL1242979
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H33F2N3O4

Additional synonyms for CHEMBL1242979 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc(CC(=O)NC2CCN(CCCN3C(=O)CCc4cc(F)c(F)cc34)CC2)cc1OC
Standard InChI InChI=1S/C27H33F2N3O4/c1-35-24-6-4-18(14-25(24)36-2)15-26(33 ...
Download InChI
Standard InChI Key XGOZHCNNVCVDJO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1242979

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
501.6 501.2439 3.47 9 71.11 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 1 7 1 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.7 1.8 .82 2 36 0.57

Structural Alerts

There are no structural alerts for CHEMBL1242979

Compound Cross References

ChemSpider ChemSpider:XGOZHCNNVCVDJO-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1242979



BindingDB 50326217
IBM Patent System 2FEF8833212BF6F09D0349820C7D7B96
PubChem 44208359
PubChem: Thomson Pharma 85208333
SureChEMBL SCHEMBL4055943
ZINC ZINC000064553768

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