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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL1729979
CHEMBL1729979
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C22H34N4O3S

Additional synonyms for CHEMBL1729979 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES O=C(NCCCN1CCc2ccccc2C1)C3CCN(CC3)S(=O)(=O)N4CCCC4
Standard InChI InChI=1S/C22H34N4O3S/c27-22(20-9-16-26(17-10-20)30(28,29)25- ...
Download InChI
Standard InChI Key IGKKASDDYVNLHM-UHFFFAOYSA-N

Sources

  • PubChem BioAssays

Alternate Forms of Compound in ChEMBL


CHEMBL1729979

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
434.6 434.2352 1.6 7 72.96 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 7 1 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 8.48 2.33 1.27 1 30 0.66

Structural Alerts

There are 3 structural alerts for CHEMBL1729979. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:IGKKASDDYVNLHM-UHFFFAOYSA-N
PubChem SID: 4244060

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL1729979



eMolecules 2714430
Mcule MCULE-7923905672
PubChem 3238713

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