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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2104931
CHEMBL2104931
Compound Name TOLTRAZURIL
ChEMBL Synonyms BAY VI 9142 | TOLTRAZURIL
Max Phase 0
Trade Names
Molecular Formula C18H14F3N3O4S

Additional synonyms for CHEMBL2104931 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CN1C(=O)NC(=O)N(C1=O)c2ccc(Oc3ccc(SC(F)(F)F)cc3)c(C)c2
Standard InChI InChI=1S/C18H14F3N3O4S/c1-10-9-11(24-16(26)22-15(25)23(2)17( ...
Download InChI
Standard InChI Key OCINXEZVIIVXFU-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2104931

Molecule Features

CHEMBL2104931 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y 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 TOLTRAZURIL
The Cochrane Collaboration TOLTRAZURIL

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
425.4 425.0657 2.94 4 86.09 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
6.47 - 4.02 3.08 3 29 0.65

Structural Alerts

There are no structural alerts for CHEMBL2104931

Compound Cross References

ChemSpider ChemSpider:OCINXEZVIIVXFU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2104931



Brenda 13301
ChEBI 93130
ChemicalBook CB7705830
eMolecules 499281
EPA CompTox Dashboard DTXSID90219063
FDA SRS QVZ3IAR3JS
IBM Patent System 7D52D227D9D79B75138CE8CE1493B356
LINCS LSM-3440
Mcule MCULE-5019459961
MolPort MolPort-003-666-731
Nikkaji J22.790K
PubChem 68591
PubChem: Thomson Pharma 14831918
Selleck toltrazuril
SureChEMBL SCHEMBL248912
ZINC ZINC000000538476

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