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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL76613
CHEMBL76613
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C25H29ClN4O5S

Additional synonyms for CHEMBL76613 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCc1nc(Cl)c(C(=O)O)n1Cc2ccc(cc2)c3ccccc3S(=O)(=O)NC(=O)NCC ...
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Standard InChI InChI=1S/C25H29ClN4O5S/c1-3-5-10-21-28-23(26)22(24(31)32)30( ...
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Standard InChI Key YNYPCTURURSNKV-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL76613

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
533.1 532.1547 4.69 11 130.39 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 3 1 9 3 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
.78 4.4 3.98 -.16 3 36 0.33

Structural Alerts

There are 2 structural alerts for CHEMBL76613. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:YNYPCTURURSNKV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL76613



Nikkaji J686.813D
PubChem 10256548
PubChem: Thomson Pharma 15259947
ZINC ZINC000026399706

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