Details of the Drug

General Information of Drug (ID: DMC8J6F)

Drug Name
Methylthioadenosine
Synonyms
5'-Deoxy-5'-methylthioadenosine; 2457-80-9; Methylthioadenosine; 5'-S-methyl-5'-thioadenosine; 5'-Deoxy-5'-(methylthio)adenosine; 5'-DEOXY-5'-METHYLTHIOADENOSINE; (2R,3R,4S,5S)-2-(6-Amino-9H-purin-9-yl)-5-((methylthio)methyl)tetrahydrofuran-3,4-diol; Thiomethyladenosine; Vitamin L2; ADENOSINE, 5'-S-METHYL-5'-THIO-; 5'-S-Methylthioadenosine; MTA; S-methyl-5'-thioadenosine; Vitamin L(sub 2); UNII-634Z2VK3UQ; 5'-Deoxy(methylthio)adenosine; 5'-Deoxy-5'-Methylthioadenosine
Indication
Disease Entry ICD 11 Status REF
Multiple sclerosis 8A40 Terminated [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 297.34
Topological Polar Surface Area (xlogp) -0.3
Rotatable Bond Count (rotbonds) 3
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C11H15N5O3S
IUPAC Name
(2R,3R,4S,5S)-2-(6-aminopurin-9-yl)-5-(methylsulfanylmethyl)oxolane-3,4-diol
Canonical SMILES
CSC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O
InChI
InChI=1S/C11H15N5O3S/c1-20-2-5-7(17)8(18)11(19-5)16-4-15-6-9(12)13-3-14-10(6)16/h3-5,7-8,11,17-18H,2H2,1H3,(H2,12,13,14)/t5-,7-,8-,11-/m1/s1
InChIKey
WUUGFSXJNOTRMR-IOSLPCCCSA-N
Cross-matching ID
PubChem CID
439176
ChEBI ID
CHEBI:17509
CAS Number
2457-80-9
DrugBank ID
DB02282
TTD ID
D0E4WF
INTEDE ID
DR2066

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A1 receptor (ADORA1) TTK25J1 AA1R_HUMAN Inhibitor [2]
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Inhibitor [2]
Adenosine A2b receptor (ADORA2B) TTNE7KG AA2BR_HUMAN Inhibitor [2]
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [2]
S-methyl-5'-thioadenosine phosphorylase (MTAP) TTDBX7N MTAP_HUMAN Inhibitor [3]

Drug-Metabolizing Enzyme (DME)
DME Name DME ID UniProt ID MOA REF
S-adenosylhomocysteine nucleosidase (mtnN) DE1DR6Y MTNN_KLEPN Substrate [4]
S-methyl-5'-thioadenosine phosphorylase (MTAP) DEXHBCR MTAP_HUMAN Substrate [5]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

ICD Disease Classification 08 Nervous system disease
Disease Class ICD-11: 8A40 Multiple sclerosis
The Studied Tissue Plasmacytoid dendritic cells
The Studied Disease Multiple sclerosis [ICD-11:8A40]
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
S-methyl-5'-thioadenosine phosphorylase (MTAP) DME MTAP 2.81E-01 -6.84E-02 -2.78E-01
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

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