Details of the Drug

General Information of Drug (ID: DM1NAMK)

Drug Name

5'-Deoxy-5'-dimethylsulfonioadenosine chloride

Synonyms

SCHEMBL952519

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski):
0

Molecular Weight

347.82

Logarithm of the Partition Coefficient

Not Available

Rotatable Bond Count

3

Hydrogen Bond Donor Count

3

Hydrogen Bond Acceptor Count

8

Chemical Identifiers

Formula: C12H18ClN5O3S
IUPAC Name: [(2S,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methyl-dimethylsulfanium;chloride
Canonical SMILES: C[S+](C)C[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O.[Cl-]
InChI: InChI=1S/C12H18N5O3S.ClH/c1-21(2)3-6-8(18)9(19)12(20-6)17-5-16-7-10(13)14-4-15-11(7)17;/h4-6,8-9,12,18-19H,3H2,1-2H3,(H2,13,14,15);1H/q+1;/p-1/t6-,8-,9-,12-;/m1./s1
InChIKey: UQRXECZPKCIHRJ-OUTCZKRVSA-M

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
S-adenosylmethionine decarboxylase proenzyme (AMD1)	TTBFROQ	DCAM_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

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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
S-adenosylmethionine decarboxylase proenzyme (AMD1)	DTT	AMD1	4.41E-05	0.37	0.61

Molecular Expression Atlas (MEA)

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References

1	New insights into the design of inhibitors of human S-adenosylmethionine decarboxylase: studies of adenine C8 substitution in structural analogues ... J Med Chem. 2009 Mar 12;52(5):1388-407.