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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL112984
CHEMBL112984
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H29N3O3S

Additional synonyms for CHEMBL112984 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNC(=O)C(=O)CCCCCCC(=O)Nc1nc(cs1)c2ccc3CCCCc3c2
Standard InChI InChI=1S/C23H29N3O3S/c1-24-22(29)20(27)10-4-2-3-5-11-21(28)2 ...
Download InChI
Standard InChI Key DYAIHBMRZPJDMU-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL112984

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
427.6 427.193 4.28 10 88.16 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
5 2 0 6 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
9.55 2.33 5.41 5.4 2 30 0.44

Structural Alerts

There are 12 structural alerts for CHEMBL112984. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:DYAIHBMRZPJDMU-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL112984



BindingDB 50221785
Nikkaji J2.033.159C
PubChem 44341146
ZINC ZINC000013553336

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