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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL231522
CHEMBL231522
Compound Name
ChEMBL Synonyms KNI-10006
Max Phase 0
Trade Names
Molecular Formula C35H41N3O6S

Additional synonyms for CHEMBL231522 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES Cc1cccc(C)c1OCC(=O)N[C@@H](Cc2ccccc2)[C@H](O)C(=O)N3CSC(C)(C ...
Download SMILES
Standard InChI InChI=1S/C35H41N3O6S/c1-21-11-10-12-22(2)31(21)44-19-28(40)3 ...
Download InChI
Standard InChI Key KKTYZYHUPKXLPL-RIQJEONASA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL231522

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
631.8 631.2716 3.23 10 128.2 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 4 1 9 4 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
12.66 - 6.29 6.29 3 45 0.27

Structural Alerts

There are 1 structural alerts for CHEMBL231522. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KKTYZYHUPKXLPL-RIQJEONASA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL231522



BindingDB 50209559
Brenda 167907 13976
Nikkaji J1.939.955I
PDBe 006
PubChem 9895503
PubChem: Thomson Pharma 14863281
SureChEMBL SCHEMBL13788265
ZINC ZINC000028703797

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