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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2385132
CHEMBL2385132
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C23H26N4O4S

Additional synonyms for CHEMBL2385132 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CCN(Cc1cccnc1)C(=O)CN(c2ccc(OC)nc2)S(=O)(=O)c3ccccc3C
Standard InChI InChI=1S/C23H26N4O4S/c1-4-26(16-19-9-7-13-24-14-19)23(28)17- ...
Download InChI
Standard InChI Key KJPHTXTWFHVJIG-UHFFFAOYSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2385132

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
454.6 454.1675 3.04 9 92.7 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 0 0 8 0 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
- 4.77 .74 .74 3 32 0.49

Structural Alerts

There are 2 structural alerts for CHEMBL2385132. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:KJPHTXTWFHVJIG-UHFFFAOYSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2385132



BindingDB 50434481
Guide to Pharmacology 4037
IBM Patent System F74350436BFFBD4E0F388FE4D78C8083
MolPort MolPort-035-765-760
PDBe 7MA
PubChem 9981404
PubChem: Thomson Pharma 14959399
SureChEMBL SCHEMBL1040297
ZINC ZINC000095617557

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