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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL123671
CHEMBL123671
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C28H33N5O4S

Additional synonyms for CHEMBL123671 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCCCN1C(=O)N(Cc2csc(C)n2)\C(=C/c3cnc(CCCC)n3Cc4ccc(cc4)C(=O) ...
Download SMILES
Standard InChI InChI=1S/C28H33N5O4S/c1-4-6-8-25-29-15-23(32(25)16-20-9-11-2 ...
Download InChI
Standard InChI Key OAJFTPHVUSXSHM-OYKKKHCWSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL123671

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
535.7 535.2253 5.34 12 108.63 ACID


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
7 1 2 9 1 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
4.12 4.7 2.06 -.8 3 38 0.25

Structural Alerts

There are 3 structural alerts for CHEMBL123671. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:OAJFTPHVUSXSHM-OYKKKHCWSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL123671



PubChem 10392378
PubChem: Thomson Pharma 15408035
SureChEMBL SCHEMBL9165464
ZINC ZINC000027212076

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