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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL384953
CHEMBL384953
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H17N3O2

Additional synonyms for CHEMBL384953 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1c(C#N)c(c2ccc(cc2)c3ccc(cc3)C#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 FMZFMQSBRHHJLL-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL384953

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
3.76 - 4.62 1.59 3 27 0.75

Structural Alerts

There are 1 structural alerts for CHEMBL384953. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:FMZFMQSBRHHJLL-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL384953



BindingDB 50191969
PubChem 44416873
SureChEMBL SCHEMBL8287547
ZINC ZINC000038147770

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