Details of the Drug

General Information of Drug (ID: DMTNQZU)

Drug Name

2-[(4-fluorophenyl)ethynyl]-N6-methoxyadenosine

Synonyms

CHEMBL223739; 2-[(4-fluorophenyl)ethynyl]-N6-methoxyadenosine; SCHEMBL4381150

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)

415.4

Logarithm of the Partition Coefficient (xlogp)

1.8

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C19H18FN5O5
IUPAC Name: (2R,3R,4S,5R)-2-[2-[2-(4-fluorophenyl)ethynyl]-6-(methoxyamino)purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES: CONC1=C2C(=NC(=N1)C#CC3=CC=C(C=C3)F)N(C=N2)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI: InChI=1S/C19H18FN5O5/c1-29-24-17-14-18(23-13(22-17)7-4-10-2-5-11(20)6-3-10)25(9-21-14)19-16(28)15(27)12(8-26)30-19/h2-3,5-6,9,12,15-16,19,26-28H,8H2,1H3,(H,22,23,24)/t12-,15-,16-,19-/m1/s1
InChIKey: IEVVENMHWBPFQV-BGIGGGFGSA-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.