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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1231248
CHEMBL1231248
Compound Name THERACYS
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C16H19NO4

Additional synonyms for CHEMBL1231248 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1[C@H]2CC[C@@H]1[C@H]([C@H](C2)OC(=O)c3ccccc3)C(=O)O
Standard InChI InChI=1S/C16H19NO4/c1-17-11-7-8-12(17)14(15(18)19)13(9-11)21 ...
Download InChI
Standard InChI Key GVGYEFKIHJTNQZ-RFQIPJPRSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1231248

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
289.3 289.1314 1.78 3 66.84 ZWITTERION


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
3.35 10.83 2.26 -.24 1 21 0.86

Structural Alerts

There are 1 structural alerts for CHEMBL1231248. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GVGYEFKIHJTNQZ-RFQIPJPRSA-N
PubChem SID: 144206160 SID: 144206406

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1231248



ACToR 519-09-5
ChEBI 41001
DrugBank DB01515
eMolecules 535127
EPA CompTox Dashboard DTXSID7046758
FDA SRS 5353I8I6YS
IBM Patent System 9700AA93C71BDF31DFF901AF3E1B326A
Metabolights MTBLC41001
Nikkaji J2.186.094H J442.920F J10.353E
PDBe BCG
PubChem 24916772 448223
PubChem: Drugs of the Future 99431526
PubChem: Thomson Pharma 16938789
SureChEMBL SCHEMBL116803
ZINC ZINC000002572652

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