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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2420397
CHEMBL2420397
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H23N3O3

Additional synonyms for CHEMBL2420397 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COC(=O)c1nn(CCc2ccccc2)cc1NC(=O)CCc3ccccc3
Standard InChI InChI=1S/C22H23N3O3/c1-28-22(27)21-19(23-20(26)13-12-17-8-4- ...
Download InChI
Standard InChI Key NWRGKEXTHLEOQX-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2420397

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
377.4 377.1739 3.48 8 73.22 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 6 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.64 - 3.65 3.65 3 28 0.61

Structural Alerts

There are 1 structural alerts for CHEMBL2420397. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NWRGKEXTHLEOQX-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2420397



BindingDB 50439360
IBM Patent System E36B829EC6B81D11C9D42C23B78FDC2A
PubChem 25009729
PubChem: Thomson Pharma 56351786
SureChEMBL SCHEMBL1878308
ZINC ZINC000096283144

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