Details of the Drug

General Information of Drug (ID: DM1IGOD)

Drug Name

5(E)-(5'-Deoxyadenosin-5'-ylidene)pentanoic acid

Synonyms

CHEMBL496927

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)

349.34

Topological Polar Surface Area (xlogp)

-0.3

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C15H19N5O5
IUPAC Name: (E)-6-[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]hex-5-enoic acid
Canonical SMILES: C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)/C=C/CCCC(=O)O)O)O)N
InChI: InChI=1S/C15H19N5O5/c16-13-10-14(18-6-17-13)20(7-19-10)15-12(24)11(23)8(25-15)4-2-1-3-5-9(21)22/h2,4,6-8,11-12,15,23-24H,1,3,5H2,(H,21,22)(H2,16,17,18)/b4-2+/t8-,11-,12-,15-/m1/s1
InChIKey: HAGCQDHTBHGTQC-VLCWARKCSA-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 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.
2	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.
3	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
4	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
5	Molecular approaches for the treatment of hemorrhagic fever virus infections. Antiviral Res. 1993 Sep;22(1):45-75.
6	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.
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.