Details of the Drug

General Information of Drug (ID: DMFHYAE)

Drug Name

3-noradamantyl-1,3-dipropylxanthine

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)

356.5

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C20H28N4O2
IUPAC Name: 1,3-dipropyl-7-(2-tricyclo[3.3.1.03,7]nonanyl)purine-2,6-dione
Canonical SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)N(C=N2)C3C4CC5CC(C4)C3C5
InChI: InChI=1S/C20H28N4O2/c1-3-5-22-18-17(19(25)23(6-4-2)20(22)26)24(11-21-18)16-14-8-12-7-13(10-14)15(16)9-12/h11-16H,3-10H2,1-2H3
InChIKey: CTRHINADNBPODV-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A1 receptor (ADORA1)	TTK25J1	AA1R_HUMAN	Inhibitor	[1]
Adenosine A2a receptor (ADORA2A)	TTM2AOE	AA2AR_HUMAN	Inhibitor	[1]
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Inhibitor	[1]
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Inhibitor	[1]

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

Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Potent and orally bioavailable 8-bicyclo[2.2.2]octylxanthines as adenosine A1 receptor antagonists. J Med Chem. 2006 Nov 30;49(24):7119-31.