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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

Structural Alerts

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

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

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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