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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2442785
CHEMBL2442785
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C17H26N2O4

Additional synonyms for CHEMBL2442785 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1N[C@H](CC(=O)Nc2c(C)cc(C)cc2C)[C@@H](O)[C@H](O)[C@@H ...
Download SMILES
Standard InChI InChI=1S/C17H26N2O4/c1-8-5-9(2)14(10(3)6-8)19-13(20)7-12-16( ...
Download InChI
Standard InChI Key ZUNFCYVSQGOCSA-IUNOTWKLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2442785

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
322.4 322.1893 0.38 3 101.82 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 5 0 6 5 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.79 7.74 1.02 .65 1 23 0.55

Structural Alerts

There are no structural alerts for CHEMBL2442785

Compound Cross References

ChemSpider ChemSpider:ZUNFCYVSQGOCSA-IUNOTWKLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2442785



BindingDB 50442342
PubChem 72206239
ZINC ZINC000096286019

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