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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2107366
CHEMBL2107366
Compound Name REZATOMIDINE
ChEMBL Synonyms REZATOMIDINE
Max Phase 0
Trade Names
Molecular Formula C13H16N2S

Additional synonyms for CHEMBL2107366 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@H](C1=CNC(=S)N1)c2cccc(C)c2C
Standard InChI InChI=1S/C13H16N2S/c1-8-5-4-6-11(9(8)2)10(3)12-7-14-13(16)15 ...
Download InChI
Standard InChI Key WQXVKEDUCPMRRI-JTQLQIEISA-N

Sources

  • AstraZeneca Deposited Data
  • Patent Bioactivity Data
  • USP Dictionary of USAN and International Drug Names

Alternate Forms of Compound in ChEMBL


CHEMBL2107366

Molecule Features

CHEMBL2107366 compound icon
Drug Type:Synthetic Small Molecule Rule of Five:Y First In Class:N Chirality:Single Stereoisomer Prodrug:N Oral:Unclassified Parenteral:Unclassified Topical:Unclassified Black Box:Unclassified Availability Type:Unclassified

Clinical Data

ClinicalTrials.gov REZATOMIDINE
The Cochrane Collaboration REZATOMIDINE

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
232.4 232.1034 3.84 2 31.58 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
1 2 0 2 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
11.43 - 3.13 3.13 2 16 0.76

Structural Alerts

There are 4 structural alerts for CHEMBL2107366. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WQXVKEDUCPMRRI-JTQLQIEISA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2107366



DrugBank DB12143
EPA CompTox Dashboard DTXSID00233811
FDA SRS W5LMZ0RC8I
IBM Patent System 4F9AEBBE3E620B101C21D33A868796EF 3BB6E3D24EA5A9AC91A21B08347CDC4F
PubChem 11287722
PubChem: Thomson Pharma 16375013
SureChEMBL SCHEMBL676215

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