ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3313974
CHEMBL3313974
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H15N3O

Additional synonyms for CHEMBL3313974 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N#Cc1ccc2CCCC3(OCCn4cncc34)c2c1
Standard InChI InChI=1S/C16H15N3O/c17-9-12-3-4-13-2-1-5-16(14(13)8-12)15-10 ...
Download InChI
Standard InChI Key PPCZMSVODYSPEQ-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3313974

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
265.3 265.1215 2.36 0 50.84 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 6.73 1.73 1.65 2 20 0.73

Structural Alerts

There are no structural alerts for CHEMBL3313974

Compound Cross References

ChemSpider ChemSpider:PPCZMSVODYSPEQ-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3313974



IBM Patent System B4801523CD493E4B67B46693BC315323
PubChem 16752749
PubChem: Thomson Pharma 26740967
SureChEMBL SCHEMBL742434

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