ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL75971
CHEMBL75971
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C7H15NO4

Additional synonyms for CHEMBL75971 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C[C@H](O)[C@@H](O)[C@H](O)[C@H]1CO
Standard InChI InChI=1S/C7H15NO4/c1-8-2-5(10)7(12)6(11)4(8)3-9/h4-7,9-12H,2 ...
Download InChI
Standard InChI Key AAKDPDFZMNYDLR-XZBKPIIZSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL75971

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
177.2 177.1001 -2.62 1 84.16 BASE


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.71 8.81 -1.5 -2.03 0 12 0.35

Structural Alerts

There are no structural alerts for CHEMBL75971

Compound Cross References

ChemSpider ChemSpider:AAKDPDFZMNYDLR-XZBKPIIZSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL75971



ACToR 69567-10-8
BindingDB 18353
Brenda 25007 8152 44423
eMolecules 528702
FDA SRS YZS8607G9Z
IBM Patent System B5BA1B161C2590F6AA75A84D0689B257
MolPort MolPort-003-938-538
Nikkaji J402.964J
PubChem 92381
PubChem: Thomson Pharma 15147253
SureChEMBL SCHEMBL2435206
ZINC ZINC000003795332

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