ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL470867
CHEMBL470867
Compound Name TASPINE
ChEMBL Synonyms NSC-76022
Max Phase 0
Trade Names
Molecular Formula C20H19NO6

Additional synonyms for CHEMBL470867 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccc2C(=O)Oc3c(OC)cc(CCN(C)C)c4C(=O)Oc1c2c34
Standard InChI InChI=1S/C20H19NO6/c1-21(2)8-7-10-9-13(25-4)18-16-14(10)20(2 ...
Download InChI
Standard InChI Key MTAWKURMWOXCEO-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL470867

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
369.4 369.1212 2.61 5 82.12 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 0 0 7 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.16 .82 -.01 4 27 0.39

Structural Alerts

There are 2 structural alerts for CHEMBL470867. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MTAWKURMWOXCEO-UHFFFAOYSA-N
PubChem SID: 521936
Wikipedia Taspine

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL470867



ACToR 602-07-3
BindingDB 50241808
Brenda 71402
eMolecules 31231751
FDA SRS V53XN9L07O
Nikkaji J409.533B
PubChem 215159
PubChem: Thomson Pharma 14901845
ZINC ZINC000001702514

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