Details of the Drug

General Information of Drug (ID: DM852Z6)

Drug Name

(2R,3S)-3-(6-Amino-purin-9-yl)-nonan-2-ol

Synonyms

3-(6-Amino-purin-9-yl)-nonan-2-ol

Indication

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

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

277.37

Logarithm of the Partition Coefficient (xlogp)

2.6

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C14H23N5O
IUPAC Name: (2R,3S)-3-(6-aminopurin-9-yl)nonan-2-ol
Canonical SMILES: CCCCCC[C@@H]([C@@H](C)O)N1C=NC2=C(N=CN=C21)N
InChI: InChI=1S/C14H23N5O/c1-3-4-5-6-7-11(10(2)20)19-9-18-12-13(15)16-8-17-14(12)19/h8-11,20H,3-7H2,1-2H3,(H2,15,16,17)/t10-,11+/m1/s1
InChIKey: IOSAAWHGJUZBOG-MNOVXSKESA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A2a receptor (ADORA2A)	TTM2AOE	AA2AR_HUMAN	Inhibitor	[2]
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Inhibitor	[2]
Phosphodiesterase 2A (PDE2A)	TTJGW1Z	PDE2A_HUMAN	Inhibitor	[1]

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

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	The next generation of phosphodiesterase inhibitors: structural clues to ligand and substrate selectivity of phosphodiesterases. J Med Chem. 2005 May 19;48(10):3449-62.
2	Structure-activity relationships of 9-alkyladenine and ribose-modified adenosine derivatives at rat A3 adenosine receptors. J Med Chem. 1995 May 12;38(10):1720-35.