Details of the Drug

General Information of Drug (ID: DM5JZUB)

Drug Name
AMA
Synonyms S-(5'-deoxy-5'-adenosyl)-methylthioethyl-hydroxylamine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 357.41
Topological Polar Surface Area (xlogp) -1.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C13H21N6O4S+
IUPAC Name
[(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-[2-(hydroxyamino)ethyl]-methylsulfanium
Canonical SMILES
C[S+](CCNO)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C13H21N6O4S/c1-24(3-2-18-22)4-7-9(20)10(21)13(23-7)19-6-17-8-11(14)15-5-16-12(8)19/h5-7,9-10,13,18,20-22H,2-4H2,1H3,(H2,14,15,16)/q+1/t7-,9-,10-,13-,24?/m1/s1
InChIKey
VJHFTTWXKUEKQP-VCZNENMGSA-N
Cross-matching ID
PubChem CID
10428412
TTD ID
D05BKG

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Histidine decarboxylase (HDC) TTV9GOF DCHS_HUMAN Inhibitor [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
Histidine decarboxylase (HDC) DTT HDC 5.89E-01 0.16 0.92
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5134).
2 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Target id: 1274).
3 Clinical pipeline report, company report or official report of Biofrontera (2009).
4 Alpha-Fluoromethylhistidine. Kinetics of uptake and inhibition of histamine synthesis in basophil (2H3) cell cultures. Mol Pharmacol. 1985 Aug;28(2):191-9.
5 Histamine in brain--its role in regulation of seizure susceptibility. Epilepsy Res. 1991 Nov-Dec;10(2-3):111-8.