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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL111580
CHEMBL111580
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H14N2

Additional synonyms for CHEMBL111580 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1CCCC1c2cncc(c2)C#C
Standard InChI InChI=1S/C12H14N2/c1-3-10-7-11(9-13-8-10)12-5-4-6-14(12)2/h1 ...
Download InChI
Standard InChI Key NUPUDYKEEJNZRG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL111580

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
186.3 186.1157 1.83 1 16.13 NEUTRAL


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.83 1.21 .18 1 14 0.62

Structural Alerts

There are 2 structural alerts for CHEMBL111580. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NUPUDYKEEJNZRG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL111580



BindingDB 86544
ChEBI 125396
IBM Patent System 254679D84682218F3DADF18900FCD62A
LINCS LSM-36881
Nikkaji J950.783C
PubChem 133106
PubChem: Thomson Pharma 15586747
SureChEMBL SCHEMBL1155706

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