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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL22694
CHEMBL22694
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H27N3O

Additional synonyms for CHEMBL22694 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(CC)C(=O)[C@H]1CN(CC)[C@@H]2Cc3c[nH]c4cccc(C2=C1)c34
Standard InChI InChI=1S/C21H27N3O/c1-4-23(5-2)21(25)15-10-17-16-8-7-9-18-20 ...
Download InChI
Standard InChI Key MYNOUXJLOHVSMQ-DNVCBOLYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL22694

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
337.5 337.2154 2.95 4 39.34 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
2 1 0 4 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.49 3.22 2.87 2 25 0.93

Structural Alerts

There are no structural alerts for CHEMBL22694

Compound Cross References

ChemSpider ChemSpider:MYNOUXJLOHVSMQ-DNVCBOLYSA-N
Wikipedia ETH-LAD

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL22694



EPA CompTox Dashboard DTXSID90215823
FDA SRS 21Z2736X9Q
Nikkaji J656.983H
PubChem 44457783
ZINC ZINC000028252243

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