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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL189620
CHEMBL189620
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H25N3O2

Additional synonyms for CHEMBL189620 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(CCCc1ccccc1)N2CCC[C@H]2C(=O)N3CCC[C@H]3C#N
Standard InChI InChI=1S/C20H25N3O2/c21-15-17-10-5-13-22(17)20(25)18-11-6-14 ...
Download InChI
Standard InChI Key SPXFAUXQZWJGCJ-ROUUACIJSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL189620

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
339.4 339.1947 2.51 5 64.41 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
3 0 0 5 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 2.17 2.17 1 25 0.83

Structural Alerts

There are 1 structural alerts for CHEMBL189620. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SPXFAUXQZWJGCJ-ROUUACIJSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL189620



BindingDB 50155838
Brenda 167767 80716 201562 28556
PDBe 2P6
PubChem 11198569
PubChem: Thomson Pharma 16280306
ZINC ZINC000013584669

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