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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL113033
CHEMBL113033
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H32N4O3S

Additional synonyms for CHEMBL113033 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)C(=O)CCCCCCC(=O)Nc1nc(cs1)c2ccc(CCN(C)C)cc2
Standard InChI InChI=1S/C23H32N4O3S/c1-24-22(30)20(28)8-6-4-5-7-9-21(29)26- ...
Download InChI
Standard InChI Key SMPDIMZCHYTKGP-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL113033

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
444.6 444.2195 3.51 13 91.4 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 2 0 7 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.54 9.2 3.73 1.91 2 31 0.36

Structural Alerts

There are 12 structural alerts for CHEMBL113033. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:SMPDIMZCHYTKGP-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL113033



BindingDB 50221925
Nikkaji J2.033.155K
PubChem 44341245
SureChEMBL SCHEMBL8006653
ZINC ZINC000013553338

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