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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL107768
CHEMBL107768
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C8H12N2O4

Additional synonyms for CHEMBL107768 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1onc(O)c1CCC(N)C(=O)O
Standard InChI InChI=1S/C8H12N2O4/c1-4-5(7(11)10-14-4)2-3-6(9)8(12)13/h6H,2 ...
Download InChI
Standard InChI Key NZDIZJGEDFARSV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL107768

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
200.2 200.0797 -2.25 4 109.58 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 3 0 6 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.21 9.54 .16 -2.39 1 14 0.51

Structural Alerts

There are 1 structural alerts for CHEMBL107768. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:NZDIZJGEDFARSV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL107768



BindingDB 50052551
eMolecules 1934188
Guide to Pharmacology 3359
IBM Patent System 126CB7849311B026E0DA79FCA369EA77
Nikkaji J1.979.454G
PubChem 4236420
PubChem: Thomson Pharma 14993336
SureChEMBL SCHEMBL3731488

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