ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1974970
CHEMBL1974970
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C11H13N3O2

Additional synonyms for CHEMBL1974970 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN(CC(=O)O)c1ncc2CCC=Cc2n1
Standard InChI InChI=1S/C11H13N3O2/c1-14(7-10(15)16)11-12-6-8-4-2-3-5-9(8)1 ...
Download InChI
Standard InChI Key VAJPRSDWCRWYEN-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1974970

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
219.2 219.1008 0.96 3 66.32 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
3.05 4.49 2.62 -.63 1 16 0.82

Structural Alerts

There are no structural alerts for CHEMBL1974970

Compound Cross References

ChemSpider ChemSpider:VAJPRSDWCRWYEN-UHFFFAOYSA-N
PubChem SID: 521861

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1974970



Nikkaji J1.127.377G
PubChem 390579
PubChem: Thomson Pharma 15414868
ZINC ZINC000001651208

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