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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

349.34

Logarithm of the Partition Coefficient (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.