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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3237555
CHEMBL3237555
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C9H14N2O6

Additional synonyms for CHEMBL3237555 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC[C@H]1O[C@H]([C@H](O)[C@@H]1O)N2CCC(=O)NC2=O
Standard InChI InChI=1S/C9H14N2O6/c12-3-4-6(14)7(15)8(17-4)11-2-1-5(13)10-9 ...
Download InChI
Standard InChI Key ZPTBLXKRQACLCR-XVFCMESISA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3237555

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
246.2 246.0852 -2.63 2 119.33 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 4 0 8 4 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.39 - -2.15 -2.15 0 17 0.42

Structural Alerts

There are no structural alerts for CHEMBL3237555

Compound Cross References

ChemSpider ChemSpider:ZPTBLXKRQACLCR-XVFCMESISA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3237555



ACToR 5627-05-4 18771-50-1
BindingDB 50007037
ChEBI 23774
eMolecules 3715285
EPA CompTox Dashboard DTXSID6021329
FDA SRS 0D5FR359JO
Human Metabolome Database HMDB0000497
IBM Patent System 280D5ED6B75847079A47B752ABBB2968
MolPort MolPort-039-015-422
Nikkaji J130.845I
PubChem 94312
SureChEMBL SCHEMBL40762
ZINC ZINC000001562565

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