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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL158936
CHEMBL158936
Compound Name
ChEMBL Synonyms
Max Phase 0
Trade Names
Molecular Formula C20H25N5O5S

Additional synonyms for CHEMBL158936 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES NC(=N)c1ccc(CNC(=O)CNC(=O)[C@@H](CO)NS(=O)(=O)Cc2ccccc2)cc1
Standard InChI InChI=1S/C20H25N5O5S/c21-19(22)16-8-6-14(7-9-16)10-23-18(27) ...
Download InChI
Standard InChI Key MIDRZAUOYQDRRT-QGZVFWFLSA-N

Sources

  • BindingDB Database
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL158936

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
447.5 447.1576 -0.82 11 174.47 BASE


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
6 6 1 10 7 1


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.15 11.6 -.88 -2.93 2 31 0.19

Structural Alerts

There are 8 structural alerts for CHEMBL158936. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:MIDRZAUOYQDRRT-QGZVFWFLSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL158936



BindingDB 50110015
Brenda 59681
FDA SRS 28BBA7Q6U3
Nikkaji J1.702.070F
PDBe 2IN
PubChem 448548
PubChem: Thomson Pharma 15304157
SureChEMBL SCHEMBL8346530
ZINC ZINC000013438814

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