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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL384847
CHEMBL384847
Compound Name
ChEMBL Synonyms LY-2059346
Max Phase 0
Trade Names
Molecular Formula C22H17N3O2

Additional synonyms for CHEMBL384847 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1c(C#N)c(c2ccc(cc2)c3ccccc3C#N)c(C(=O)O)n1C
Standard InChI InChI=1S/C22H17N3O2/c1-3-19-18(13-24)20(21(22(26)27)25(19)2) ...
Download InChI
Standard InChI Key FTBDCNMILMQXBY-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL384847

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
355.4 355.1321 4.36 4 89.81 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.67 - 4.6 1.55 3 27 0.75

Structural Alerts

There are 1 structural alerts for CHEMBL384847. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FTBDCNMILMQXBY-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL384847



BindingDB 50191952
IBM Patent System 67C724857C7ECF439CB97D7D5050107C
PubChem 11291212
PubChem: Thomson Pharma 16378814
SureChEMBL SCHEMBL4378272
ZINC ZINC000038147768

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