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ChEMBL Statistics
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Compound Report Card

Compound Name and Classification

Compound ID CHEMBL122708
CHEMBL122708
Compound Name EMATE
ChEMBL Synonyms Estrone-3-O-Sulfamate | Emate
Max Phase 0
Trade Names
Molecular Formula C18H23NO4S

Additional synonyms for CHEMBL122708 found using NCI Chemical Identifier Resolver

Compound Representations

Molfile Download MolFile
Canonical SMILES C[C@]12CC[C@H]3[C@@H](CCc4cc(OS(=O)(=O)N)ccc34)[C@@H]1CCC2=O
Standard InChI InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10 ...
Download InChI
Standard InChI Key RVKFQAJIXCZXQY-CBZIJGRNSA-N

Sources

  • PubChem BioAssays
  • Scientific Literature

Alternate Forms of Compound in ChEMBL


CHEMBL122708

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
349.5 349.1348 2.69 2 86.46 NEUTRAL


HBA HBD #Ro5 Violations HBA (Lipinski) HBD (Lipinski) #Ro5 Violations (Lipinski)
4 1 0 5 2 0


ACD Acidic pKa ACD Basic pKa ACD LogP ACD LogD pH7.4 Aromatic Rings Heavy Atoms QED Weighted
8.86 - 2.62 2.6 1 24 0.89

Structural Alerts

There are 4 structural alerts for CHEMBL122708. To view alerts please click here.

Compound Cross References

ChemSpider ChemSpider:RVKFQAJIXCZXQY-CBZIJGRNSA-N
PubChem SID: 520664

UniChem Cross References

View the UniChem Connectivity matches for CHEMBL122708



ACToR 148672-09-7
BindingDB 50134329
Brenda 23097 38118 5688 165804
eMolecules 8685506
IBM Patent System F34E06B46DACBE13E1BC319467D6CEC5
MolPort MolPort-003-847-106
Nikkaji J574.495D
PubChem 127676
PubChem: Drugs of the Future 57304377
PubChem: Thomson Pharma 14754176 14876161
SureChEMBL SCHEMBL305660
ZINC ZINC000005832614

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