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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2442781
CHEMBL2442781
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C15H22N2O4

Additional synonyms for CHEMBL2442781 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@@H]1N[C@H](CC(=O)Nc2ccccc2C)[C@@H](O)[C@H](O)[C@@H]1O
Standard InChI InChI=1S/C15H22N2O4/c1-8-5-3-4-6-10(8)17-12(18)7-11-14(20)15 ...
Download InChI
Standard InChI Key BVRCUEHFCXFAMN-RDXHHOOHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2442781

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
294.4 294.158 -0.23 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
13.78 7.73 .62 .26 1 21 0.53

Structural Alerts

There are no structural alerts for CHEMBL2442781

Compound Cross References

ChemSpider ChemSpider:BVRCUEHFCXFAMN-RDXHHOOHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2442781



BindingDB 50442346
PubChem 72206070
ZINC ZINC000096286023

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