ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1970065
CHEMBL1970065
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C14H14N4O3

Additional synonyms for CHEMBL1970065 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCOC(=O)C1C(C)C2(C#N)C(=N)OC1(C)C2(C#N)C#N
Standard InChI InChI=1S/C14H14N4O3/c1-4-20-10(19)9-8(2)14(7-17)11(18)21-12( ...
Download InChI
Standard InChI Key JEKQTGLFMVGNGE-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1970065

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
286.3 286.1066 1.13 2 130.75 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.69 .89 .89 0 21 0.76

Structural Alerts

There are 10 structural alerts for CHEMBL1970065. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:JEKQTGLFMVGNGE-UHFFFAOYSA-N
PubChem SID: 519034

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1970065



PubChem 387754

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