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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1973733
CHEMBL1973733
Compound Name OFTASCEINE
ChEMBL Synonyms OFTASCEINE
Max Phase 0
Trade Names
Molecular Formula C30H26N2O13

Additional synonyms for CHEMBL1973733 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES OC(=O)CN(CC(=O)O)Cc1cc2c(Oc3cc(O)c(CN(CC(=O)O)CC(=O)O)cc3C24 ...
Download SMILES
Standard InChI InChI=1S/C30H26N2O13/c33-21-7-23-19(5-15(21)9-31(11-25(35)36 ...
Download InChI
Standard InChI Key DEGAKNSWVGKMLS-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature
  • TP-search Transporter Database
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL1973733

Molecule Features

CHEMBL1973733 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:N First In Class:N Chirality:Achiral Molecule Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov OFTASCEINE
The Cochrane Collaboration OFTASCEINE

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
622.5 622.1435 1.61 12 231.67 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 6 3 15 6 3


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
1.44 8.86 1.76 -3.29 3 45 0.16

Structural Alerts

There are 10 structural alerts for CHEMBL1973733. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DEGAKNSWVGKMLS-UHFFFAOYSA-N
PubChem SID: 147488

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1973733



ACToR 1461-15-0
Brenda 154364 76012
ChEBI 51903
ChemicalBook CB0146553
DrugBank DB11184
DrugCentral 4639
eMolecules 482266
FDA SRS V0YM2B16TS
IBM Patent System 9BF2C7F7BAD6ED850C38D31CC1F0528F
Mcule MCULE-9834081696
MolPort MolPort-003-926-527
Nikkaji J7.743G
PubChem 65079
PubChem: Thomson Pharma 14912202
SureChEMBL SCHEMBL23435
ZINC ZINC000004217203

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