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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL25710
CHEMBL25710
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H27ClO5S

Additional synonyms for CHEMBL25710 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCc1c(O)c(ccc1OCCCSc2ccc(CC(=O)O)cc2Cl)C(=O)CC
Standard InChI InChI=1S/C23H27ClO5S/c1-3-6-17-20(9-8-16(23(17)28)19(25)4-2) ...
Download InChI
Standard InChI Key MMUPKVYIRSGJIV-UHFFFAOYSA-N

Sources

  • AstraZeneca Deposited Data
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL25710

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
451 450.1268 5.78 12 83.83 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.08 - 6.3 3.07 2 30 0.24

Structural Alerts

There are 2 structural alerts for CHEMBL25710. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MMUPKVYIRSGJIV-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL25710



BindingDB 50126020
IBM Patent System 151778333DB0E7E90B0C975CED3FE017
Nikkaji J2.020.096K
PubChem 17894542
SureChEMBL SCHEMBL6933330
ZINC ZINC000012358258

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