Details of the Drug

General Information of Drug (ID: DMQ5K8R)

Drug Name

N6-methoxy-2-[(4-pentylphenyl)ethynyl]adenosine

Synonyms

CHEMBL374320; N6-methoxy-2-[(4-pentylphenyl)ethynyl]adenosine; SCHEMBL4381145

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)

467.5

Logarithm of the Partition Coefficient (xlogp)

4.1

Rotatable Bond Count (rotbonds)

10

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C24H29N5O5
IUPAC Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-(methoxyamino)-2-[2-(4-pentylphenyl)ethynyl]purin-9-yl]oxolane-3,4-diol
Canonical SMILES: CCCCCC1=CC=C(C=C1)C#CC2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)NOC
InChI: InChI=1S/C24H29N5O5/c1-3-4-5-6-15-7-9-16(10-8-15)11-12-18-26-22(28-33-2)19-23(27-18)29(14-25-19)24-21(32)20(31)17(13-30)34-24/h7-10,14,17,20-21,24,30-32H,3-6,13H2,1-2H3,(H,26,27,28)/t17-,20-,21-,24-/m1/s1
InChIKey: SQMZMNPGRAKQJD-FGSUIDRYSA-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 A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	N6-methoxy-2-alkynyladenosine derivatives as highly potent and selective ligands at the human A3 adenosine receptor. J Med Chem. 2007 Mar 22;50(6):1222-30.