ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2107723
CHEMBL2107723
Compound Name ACOTIAMIDE
ChEMBL Synonyms ACOTIAMIDE HYDROCHLORIDE | ACOTIAMIDE | Z-338 | YM443
Max Phase 3
Trade Names
Molecular Formula C21H30N4O5S

Additional synonyms for CHEMBL2107723 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1cc(O)c(cc1OC)C(=O)Nc2nc(cs2)C(=O)NCCN(C(C)C)C(C)C
Standard InChI InChI=1S/C21H30N4O5S/c1-12(2)25(13(3)4)8-7-22-20(28)15-11-31 ...
Download InChI
Standard InChI Key TWHZNAUBXFZMCA-UHFFFAOYSA-N

Sources

  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2107723

Molecule Features

CHEMBL2107723 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

Indications

MESH Heading MESH ID EFO ID EFO Term Max phase for indication References
NauseaD009325HP:0002018Nausea2ClinicalTrials

Clinical Data

ClinicalTrials.gov ACOTIAMIDE
The Cochrane Collaboration ACOTIAMIDE

Calculated Compound Parent Properties

Mol. Weight Mol. Weight Monoisotopic ALogP #Rotatable Bonds Polar Surface Area Molecular Species
450.6 450.1937 2.97 10 113.02 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
8 3 0 9 3 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
7.38 9.79 4.87 2.37 2 31 0.51

Structural Alerts

There are 3 structural alerts for CHEMBL2107723. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:TWHZNAUBXFZMCA-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2107723



ACToR 185106-16-5
ChEBI 34523
DrugBank DB12482
DrugCentral 4908
FDA SRS D42OWK5383
IBM Patent System C9CF842AE2DB5AD89AF7D949F81B9F6A
KEGG Ligand C14127
MolPort MolPort-044-830-417
Nikkaji J1.360.929B
PubChem 5282338
PubChem: Thomson Pharma 15240378
SureChEMBL SCHEMBL1043131
ZINC ZINC000002002237

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