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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL254428
CHEMBL254428
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H22N2O3

Additional synonyms for CHEMBL254428 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC1(C)CC(=O)c2cc(C(=O)O)c(NC3CCCC3)nc2C1
Standard InChI InChI=1S/C17H22N2O3/c1-17(2)8-13-11(14(20)9-17)7-12(16(21)22 ...
Download InChI
Standard InChI Key LDERSWBWIIYWMT-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL254428

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
302.4 302.163 3.29 3 79.29 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.61 4.38 4.26 1.14 1 22 0.9

Structural Alerts

There are 1 structural alerts for CHEMBL254428. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:LDERSWBWIIYWMT-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL254428



BindingDB 50231763
PubChem 24777814
PubChem: Thomson Pharma 49702552
ZINC ZINC000028967899

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