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

Logarithm of the Partition Coefficient (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]

------------------------------------------------------------------------------------

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.