Details of the Drug

General Information of Drug (ID: DMIQ1X3)

Drug Name

5-methylenearisteromycin

Synonyms

CHEMBL262063; 5-methylenearisteromycin; 5'-Methylenearisteromycin; BDBM50373100

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

277.28

Topological Polar Surface Area (xlogp)

-1.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

7

Chemical Identifiers

Formula: C12H15N5O3
IUPAC Name: (1R,2S,3R,5R)-3-(6-aminopurin-9-yl)-5-(hydroxymethyl)-4-methylidenecyclopentane-1,2-diol
Canonical SMILES: C=C1[C@@H]([C@H]([C@H]([C@@H]1N2C=NC3=C(N=CN=C32)N)O)O)CO
InChI: InChI=1S/C12H15N5O3/c1-5-6(2-18)9(19)10(20)8(5)17-4-16-7-11(13)14-3-15-12(7)17/h3-4,6,8-10,18-20H,1-2H2,(H2,13,14,15)/t6-,8+,9+,10-/m0/s1
InChIKey: REGXGANNNMTWAW-ZQNVIIHSSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosylhomocysteinase (AHCY)	TTE2KUJ	SAHH_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Synthesis of 2-modified aristeromycins and their analogs as potent inhibitors against Plasmodium falciparum S-adenosyl-L-homocysteine hydrolase. Bioorg Med Chem. 2008 Apr 1;16(7):3809-15.
2	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
3	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
4	Molecular approaches for the treatment of hemorrhagic fever virus infections. Antiviral Res. 1993 Sep;22(1):45-75.
5	Design, synthesis, and molecular modeling studies of 5'-deoxy-5'-ureidoadenosine: 5'-ureido group as multiple hydrogen bonding donor in the active ... Bioorg Med Chem Lett. 2007 Aug 15;17(16):4456-9.
6	Synthesis of 5'-functionalized nucleosides: S-Adenosylhomocysteine analogues with the carbon-5' and sulfur atoms replaced by a vinyl or halovinyl u... Bioorg Med Chem. 2008 May 15;16(10):5424-33.
7	Synthesis of 4'-modified noraristeromycins to clarify the effect of the 4'-hydroxyl groups for inhibitory activity against S-adenosyl-L-homocystein... Bioorg Med Chem Lett. 2008 Apr 15;18(8):2615-8.
8	Synthesis of 5'-substituted fluoro-neplanocin A analogues: importance of a hydrogen bonding donor at 5'-position for the inhibitory activity of S-a... Bioorg Med Chem Lett. 2004 Nov 15;14(22):5641-4.