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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2177301
CHEMBL2177301
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H22F2N4O

Additional synonyms for CHEMBL2177301 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN1C=C(C=C(C)C1=O)C2(N=C(N)c3c(F)cccc23)c4cccc(c4)c5cncc(F) ...
Download SMILES
Standard InChI InChI=1S/C27H22F2N4O/c1-3-33-15-20(10-16(2)26(33)34)27(22-8- ...
Download InChI
Standard InChI Key FLNASPMZRNYEQE-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2177301

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
456.5 456.1762 3.48 4 71.58 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 3.7 3.36 3.36 3 34 0.65

Structural Alerts

There are 2 structural alerts for CHEMBL2177301. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FLNASPMZRNYEQE-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2177301



BindingDB 50398269
PubChem 57406720
PubChem: Thomson Pharma 136952466
SureChEMBL SCHEMBL9949363

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