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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL253439
CHEMBL253439
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C29H29ClN4OS

Additional synonyms for CHEMBL253439 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Clc1ccc(cc1)C(=O)NC2CCc3ccc(CCN4CCN(CC4)c5nsc6ccccc56)cc23
Standard InChI InChI=1S/C29H29ClN4OS/c30-23-10-7-22(8-11-23)29(35)31-26-12- ...
Download InChI
Standard InChI Key PHDDUIXSXSRRQU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL253439

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
517.1 516.1751 5.73 6 48.47 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 2 5 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
13.72 8.41 5.14 4.3 4 36 0.36

Structural Alerts

There are no structural alerts for CHEMBL253439

Compound Cross References

ChemSpider ChemSpider:PHDDUIXSXSRRQU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL253439



BindingDB 50231452
PubChem 44447012

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