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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL16410
CHEMBL16410
Compound Name PNU-99194A
ChEMBL Synonyms PNU-99194A
Max Phase 0
Trade Names
Molecular Formula C17H27NO2

Additional synonyms for CHEMBL16410 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCN(CCC)C1Cc2cc(OC)c(OC)cc2C1
Standard InChI InChI=1S/C17H27NO2/c1-5-7-18(8-6-2)15-9-13-11-16(19-3)17(20- ...
Download InChI
Standard InChI Key UOLJKAPABHXFRE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL16410

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
277.4 277.2042 4.04 7 21.7 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 9.03 3.1 1.48 1 20 0.75

Structural Alerts

There are 1 structural alerts for CHEMBL16410. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:UOLJKAPABHXFRE-UHFFFAOYSA-N
PubChem SID: 11111945 SID: 11114042 SID: 124881782 SID: 26752174 SID: 90341230
Wikipedia PNU-99,194

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL16410



BindingDB 50107876
ChEBI 93232
eMolecules 31240635
EPA CompTox Dashboard DTXSID50274471
FDA SRS 929J96FO8T
IBM Patent System 9A121B51497B73AE78460D056F80C0A1
LINCS LSM-3568
Nikkaji J915.539B
PubChem 5626
PubChem: Thomson Pharma 14799530
SureChEMBL SCHEMBL2640137
ZINC ZINC000000007459

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