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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL253275
CHEMBL253275
Compound Name
ChEMBL Synonyms BMS-566394
Max Phase 0
Trade Names
Molecular Formula C22H21F3N4O4

Additional synonyms for CHEMBL253275 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES ONC(=O)[C@H]1COCC[C@H]1NC(=O)c2ccc(Cn3c(nc4ccccc34)C(F)(F)F) ...
Download SMILES
Standard InChI InChI=1S/C22H21F3N4O4/c23-22(24,25)21-27-17-3-1-2-4-18(17)29 ...
Download InChI
Standard InChI Key PGVYYPZKXKGBLD-JKSUJKDBSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL253275

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
462.4 462.1515 2.74 5 105.48 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 0 8 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.23 2.53 2.82 2.82 3 33 0.4

Structural Alerts

There are 5 structural alerts for CHEMBL253275. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:PGVYYPZKXKGBLD-JKSUJKDBSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL253275



BindingDB 26806
IBM Patent System CE9D6C34C7AC564B16DC8EDA02B49F31
PubChem 11294179
PubChem: Thomson Pharma 16381843
SureChEMBL SCHEMBL6790471
ZINC ZINC000013982474

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