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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL3581907
CHEMBL3581907
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C12H21N3O6

Additional synonyms for CHEMBL3581907 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES N[C@@H](CCN[C@@H](CCN1CC[C@H]1C(=O)O)C(=O)O)C(=O)O
Standard InChI InChI=1S/C12H21N3O6/c13-7(10(16)17)1-4-14-8(11(18)19)2-5-15- ...
Download InChI
Standard InChI Key KRGPXXHMOXVMMM-CIUDSAMLSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL3581907

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
303.3 303.143 -1.62 10 153.19 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 5 0 9 6 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.05 11.25 1.27 -1.3 0 21 0.32

Structural Alerts

There are 5 structural alerts for CHEMBL3581907. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KRGPXXHMOXVMMM-CIUDSAMLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL3581907



ACToR 34441-14-0
Brenda 6050
ChEBI 17721 58249
EPA CompTox Dashboard DTXSID8037677
FDA SRS 2OGX6YHQ1F
IBM Patent System 6913D87404F94259C7C0C3E471B12262
KEGG Ligand C05324
Metabolights MTBLC58249 MTBLC17721
MolPort MolPort-044-561-658
Nikkaji J18.352K
PubChem 9882882 49852318
PubChem: Thomson Pharma 14849669
Rhea 58249
SureChEMBL SCHEMBL542007
ZINC ZINC000001530134

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