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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL385608
CHEMBL385608
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H18N2O2

Additional synonyms for CHEMBL385608 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCc1c(C#N)c(c2ccc(cc2)c3ccccc3)c(C(=O)O)n1C
Standard InChI InChI=1S/C21H18N2O2/c1-3-18-17(13-22)19(20(21(24)25)23(18)2) ...
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Standard InChI Key NOCUEAHMDXYTOU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL385608

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
330.4 330.1368 4.49 4 66.02 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.27 - 5.19 2.35 3 25 0.77

Structural Alerts

There are no structural alerts for CHEMBL385608

Compound Cross References

ChemSpider ChemSpider:NOCUEAHMDXYTOU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL385608



BindingDB 50191955
PubChem 11198294
PubChem: Thomson Pharma 16280013
SureChEMBL SCHEMBL4383604
ZINC ZINC000038147784

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