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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL29097
CHEMBL29097
Compound Name
ChEMBL Synonyms MK-886
Max Phase 0
Trade Names
Molecular Formula C27H34ClNO2S

Additional synonyms for CHEMBL29097 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CC(C)c1ccc2c(c1)c(SC(C)(C)C)c(CC(C)(C)C(=O)O)n2Cc3ccc(Cl)cc3
Standard InChI InChI=1S/C27H34ClNO2S/c1-17(2)19-10-13-22-21(14-19)24(32-26( ...
Download InChI
Standard InChI Key QAOAOVKBIIKRNL-UHFFFAOYSA-N

Sources

  • Gene Expression Atlas Compounds
  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL29097

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
472.1 471.1999 8.01 7 42.23 ACID


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


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.74 - 8.65 6.03 3 32 0.35

Structural Alerts

There are no structural alerts for CHEMBL29097

Compound Cross References

ChemSpider ChemSpider:QAOAOVKBIIKRNL-UHFFFAOYSA-N
PubChem SID: 11114025 SID: 26719785 SID: 29216407 SID: 49681739 SID: 50111144 SID: 90341050

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL29097



ACToR 118414-82-7
Atlas MK-886?_ 3-[1-(p-Chlorobenzyl)-5-(isopropyl)-3-t-butylthioindol-2-yl]-2,2-dimethylpropanoic Acid
BindingDB 50006805
Brenda 70731 71915 84612
ChEBI 75390
eMolecules 8318386
EPA CompTox Dashboard DTXSID5041067
FDA SRS 080626SQ8C
Guide to Pharmacology 2655
IBM Patent System A4FF2D09F4B86D01F7EC8C21ACB16A58
LINCS LSM-37008
MolPort MolPort-003-983-625
NIH Clinical Collection SAM001247075
Nikkaji J328.555C
PubChem 3651377
PubChem: Thomson Pharma 14858675
SureChEMBL SCHEMBL503001
ZINC ZINC000001536875

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