Details of the Drug

General Information of Drug (ID: DMIDSJ9)

Drug Name

PENECA

Synonyms

2-phenylethynyl-NECA; 2-phenylethynylNECA

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)

408.4

Logarithm of the Partition Coefficient (xlogp)

0.5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

8

Chemical Identifiers

Formula: C20H20N6O4
IUPAC Name: (2S,3S,4R,5R)-5-[6-amino-2-(2-phenylethynyl)purin-9-yl]-N-ethyl-3,4-dihydroxyoxolane-2-carboxamide
Canonical SMILES: CCNC(=O)[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=C(N=C32)C#CC4=CC=CC=C4)N)O)O
InChI: InChI=1S/C20H20N6O4/c1-2-22-19(29)16-14(27)15(28)20(30-16)26-10-23-13-17(21)24-12(25-18(13)26)9-8-11-6-4-3-5-7-11/h3-7,10,14-16,20,27-28H,2H2,1H3,(H,22,29)(H2,21,24,25)/t14-,15+,16-,20+/m0/s1
InChIKey: SWXXHYTUMIMRFO-KSVNGYGVSA-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	Agonist	[2]
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Agonist	[2]
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Agonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	2-Substituted N-ethylcarboxamidoadenosine derivatives as high-affinity agonists at human A3 adenosine receptors. Naunyn Schmiedebergs Arch Pharmacol. 1999 Aug;360(2):103-8.
2	N(6)-alkyl-2-alkynyl derivatives of adenosine as potent and selective agonists at the human adenosine A(3) receptor and a starting point for searching A(2B) ligands. J Med Chem. 2002 Jul 18;45(15):3271-9.