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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL571773
CHEMBL571773
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C21H29NO

Additional synonyms for CHEMBL571773 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCCn1cc(C(=O)C2C(C)(C)C2(C)C)c3ccccc13
Standard InChI InChI=1S/C21H29NO/c1-6-7-10-13-22-14-16(15-11-8-9-12-17(15)2 ...
Download InChI
Standard InChI Key NBMMIBNZVQFQEO-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL571773

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
311.5 311.2249 5.53 6 22 -


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 6.46 6.46 2 23 0.51

Structural Alerts

There are 2 structural alerts for CHEMBL571773. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NBMMIBNZVQFQEO-UHFFFAOYSA-N
Wikipedia UR-144

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL571773



BindingDB 50303526
EPA CompTox Dashboard DTXSID60152635
FDA SRS 1TYA7HVP1B
Nikkaji J3.184.806G
PubChem 44626619
PubChem: Thomson Pharma 87553744
SureChEMBL SCHEMBL15671576
ZINC ZINC000045284258

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