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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL113094
CHEMBL113094
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C18H23N3O3

Additional synonyms for CHEMBL113094 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)C(=O)CCCCCCC(=O)Nc1ccc2cc[nH]c2c1
Standard InChI InChI=1S/C18H23N3O3/c1-19-18(24)16(22)6-4-2-3-5-7-17(23)21-1 ...
Download InChI
Standard InChI Key QKSCZNBQUXUSKH-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL113094

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
329.4 329.1739 2.76 9 91.06 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.61 1.47 1.54 1.54 2 24 0.49

Structural Alerts

There are 11 structural alerts for CHEMBL113094. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:QKSCZNBQUXUSKH-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL113094



BindingDB 50221934
Nikkaji J2.033.156I
PubChem 44341167
ZINC ZINC000013553333

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