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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL2171174
CHEMBL2171174
Compound Name
ChEMBL Synonyms Methyl-SAH
Max Phase 0
Trade Names
Molecular Formula C15H22N6O5S

Additional synonyms for CHEMBL2171174 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES CNc1ncnc2c1ncn2[C@@H]3O[C@H](CSCC[C@H](N)C(=O)O)[C@@H](O)[C@ ...
Download SMILES
Standard InChI InChI=1S/C15H22N6O5S/c1-17-12-9-13(19-5-18-12)21(6-20-9)14-1 ...
Download InChI
Standard InChI Key GEJILRRXJVSBCM-TWBCTODHSA-N

Sources

  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL2171174

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
398.5 398.1372 -0.98 8 168.64 ZWITTERION


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
11 5 1 11 6 2


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
2.22 9.47 -.13 -2.63 2 27 0.35

Structural Alerts

There are 3 structural alerts for CHEMBL2171174. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:GEJILRRXJVSBCM-TWBCTODHSA-N

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL2171174



BindingDB 50396981
Brenda 15952 94987
IBM Patent System 90BCEA983E833A72A25026D74C654A41
PDBe TT8
PubChem 72200576 53377508
PubChem: Thomson Pharma 134418839
SureChEMBL SCHEMBL9058595

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