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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL431950
CHEMBL431950
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C27H25N3O2S

Additional synonyms for CHEMBL431950 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1c(C(=O)c2ccc(N=C=S)c3ccccc23)c4ccccc4n1CCN5CCOCC5
Standard InChI InChI=1S/C27H25N3O2S/c1-19-26(27(31)22-10-11-24(28-18-33)21- ...
Download InChI
Standard InChI Key WDWPXUWEUYFBSD-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL431950

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
455.6 455.1667 5.4 6 46.83 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 1 5 0 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 7.04 7.52 7.36 4 33 0.22

Structural Alerts

There are 10 structural alerts for CHEMBL431950. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:WDWPXUWEUYFBSD-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL431950



BindingDB 50050491
Nikkaji J745.576C
PubChem 10647431
PubChem: Thomson Pharma 15679045
ZINC ZINC000013755919

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