ChEMBL logo

ChEMBL

spacer
ChEMBL Statistics
  Loading Statistics...
spacer

Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1186487
CHEMBL1186487
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H29N2O4S2

Additional synonyms for CHEMBL1186487 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC\C(=C/c1sc2ccc(OC)cc2[n+]1CCO)\C=C\3/Sc4ccc(OC)cc4N3CCO
Standard InChI InChI=1S/C25H29N2O4S2/c1-4-17(13-24-26(9-11-28)20-15-18(30-2 ...
Download InChI
Standard InChI Key RRZNZHCNPLOAIX-UHFFFAOYSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL1186487

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
485.6 485.1569 5.67 9 119.58 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 1 6 2 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.23 - 1.89 1.89 3 33 0.38

Structural Alerts

There are 2 structural alerts for CHEMBL1186487. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RRZNZHCNPLOAIX-UHFFFAOYSA-N
PubChem SID: 29217721

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1186487



BindingDB 32299
eMolecules 25790813
IBM Patent System D62325693DF5FC5B0D9489443DF34E35 4F5D3431151CDE74E04FBCAFDFA4E3E2
MolPort MolPort-001-934-387
Nikkaji J676.167D
PubChem 1103408 1103407 1588442 1103409 1588443 1103410
PubChem: Thomson Pharma 15258196
SureChEMBL SCHEMBL3894335
ZINC ZINC000000829016

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