Details of the Drug

General Information of Drug (ID: DM9GY7O)

Drug Name

[3H]DPCPX

Synonyms

[3H]-DPCPX

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 is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

312.42

Logarithm of the Partition Coefficient (xlogp)

4

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C16H24N4O2
IUPAC Name: 8-cyclopentyl-1,3-bis(1,3-ditritiopropyl)-7H-purine-2,6-dione
Canonical SMILES: [3H]CCC([3H])N1C2=C(C(=O)N(C1=O)C([3H])CC[3H])NC(=N2)C3CCCC3
InChI: InChI=1S/C16H24N4O2/c1-3-9-19-14-12(15(21)20(10-4-2)16(19)22)17-13(18-14)11-7-5-6-8-11/h11H,3-10H2,1-2H3,(H,17,18)/i1T,2T,9T,10T
InChIKey: FFBDFADSZUINTG-LEZITTIZSA-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	Antagonist	[2]
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Antagonist	[3]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 406).
2	Inhibition of human mast cell activation with the novel selective adenosine A(2B) receptor antagonist 3-isobutyl-8-pyrrolidinoxanthine (IPDX)(2). Biochem Pharmacol. 2001 Nov 1;62(9):1163-73.
3	[3H]OSIP339391, a selective, novel, and high affinity antagonist radioligand for adenosine A2B receptors. Biochem Pharmacol. 2004 Jul 15;68(2):305-12.