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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1416084
CHEMBL1416084
Compound Name PROPARGITE
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C19H26O4S

Additional synonyms for CHEMBL1416084 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)(C)c1ccc(OC2CCCCC2OS(=O)OCC#C)cc1
Standard InChI InChI=1S/C19H26O4S/c1-5-14-21-24(20)23-18-9-7-6-8-17(18)22-1 ...
Download InChI
Standard InChI Key ZYHMJXZULPZUED-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1416084

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
350.5 350.1552 5.53 7 63.97 -


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 0 1 4 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- - 5 5 1 24 0.61

Structural Alerts

There are 11 structural alerts for CHEMBL1416084. To view alerts please click here.

Compound Cross References

IRAC D - ENERGY METABOLISM
D12 - INHIBITORS OF MITOCHONDRIAL ATP SYNTHASE
D1212C - PROPARGITE
D1212C1 - PROPARGITE
ChemSpider ChemSpider:ZYHMJXZULPZUED-UHFFFAOYSA-N
PubChem SID: 144209244 SID: 144211122 SID: 26747761 SID: 50107282

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1416084



ACToR 2312-35-8
ChEBI 39300
eMolecules 509491
EPA CompTox Dashboard DTXSID4024276
IBM Patent System 651B7B127390B828E9D2F685BEAAF7CB
KEGG Ligand C18602
MolPort MolPort-003-665-462
Nikkaji J1.805H
PubChem 4936
PubChem: Thomson Pharma 14778522
SureChEMBL SCHEMBL15358

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