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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL268758
CHEMBL268758
Compound Name A-119637
ChEMBL Synonyms A-119637
Max Phase 0
Trade Names
Molecular Formula C25H26N4O3S

Additional synonyms for CHEMBL268758 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES COc1ccccc1N2CCN(CCN3C(=O)Nc4scc(c5ccccc5)c4C3=O)CC2
Standard InChI InChI=1S/C25H26N4O3S/c1-32-21-10-6-5-9-20(21)28-14-11-27(12- ...
Download InChI
Standard InChI Key HLVQBOYEHQRWHG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL268758

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
462.6 462.1726 3.83 6 93.36 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.2 6.98 4.05 3.86 3 33 0.6

Structural Alerts

There are no structural alerts for CHEMBL268758

Compound Cross References

ChemSpider ChemSpider:HLVQBOYEHQRWHG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL268758



BindingDB 50099322
Guide to Pharmacology 490
IBM Patent System 60560AC21C78CDC77335ACA54B6AD03A
Nikkaji J1.535.490I
PubChem 9890547
PubChem: Thomson Pharma 14858239
SureChEMBL SCHEMBL7837611
ZINC ZINC000001487800

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