ADEMETIONINE

Search structure
Synonyms:
Status: Approved
Entry Type: Small molecule
Molecule Category: UNKNOWN
ATC: A16AA02
UNII: 7LP2MPO46S

Structure
InChI Key MEFKEPWMEQBLKI-AIRLBKTGSA-N
Smile C[S+](CC[C@H](N)C(=O)[O-])C[C@H]1O[C@@H](n2cnc3c(N)ncnc32)[C@H](O)[C@@H]1O
InChI
InChI=1S/C15H22N6O5S/c1-27(3-2-7(16)15(24)25)4-8-10(22)11(23)14(26-8)21-6-20-9-12(17)18-5-19-13(9)21/h5-8,10-11,14,22-23H,2-4,16H2,1H3,(H2-,17,18,19,24,25)/t7-,8+,10+,11+,14+,27?/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C15H22N6O5S
Molecular Weight 398.45
AlogP -3.26
Hydrogen Bond Acceptor 11.0
Hydrogen Bond Donor 4.0
Number of Rotational Bond 7.0
Polar Surface Area 185.46
Molecular species ZWITTERION
Aromatic Rings 2.0
Heavy Atoms 27.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Lyase
- - - 60000 -
Enzyme Transferase
- - 4800-11000 - -
Enzyme
- - 4800-11000 48000 -
Epigenetic regulator Writer Protein methyltransferase Protein arginine methyltransferase
- 12000 - - -
Unclassified protein
17 - 4 - -

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Non-alcoholic Fatty Liver Disease 3 D065626 ClinicalTrials
Cholestasis, Intrahepatic 3 D002780 ClinicalTrials
Liver Cirrhosis, Biliary 2 D008105 ClinicalTrials
Depressive Disorder, Major 2 D003865 ClinicalTrials
Depressive Disorder 2 D003866 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
ChEBI 67040
ChEMBL CHEMBL1088977
DrugBank DB00118
DrugCentral 2414
EPA CompTox DTXSID6032019
FDA SRS 7LP2MPO46S
KEGG C00019
PubChem 34756
SureChEMBL SCHEMBL1300198
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