Details of the Drug

General Information of Drug (ID: DMSIJ17)

Drug Name

2-(5-cyano-1-pent-1-ynyl)-N6-methoxyadenosine

Synonyms

CHEMBL375619; 2-(5-cyano-1-pent-1-ynyl)-N6-methoxyadenosine

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)

388.4

Logarithm of the Partition Coefficient (xlogp)

0.4

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

4

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C17H20N6O5
IUPAC Name: 6-[9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-6-(methoxyamino)purin-2-yl]hex-5-ynenitrile
Canonical SMILES: CONC1=C2C(=NC(=N1)C#CCCCC#N)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI: InChI=1S/C17H20N6O5/c1-27-22-15-12-16(21-11(20-15)6-4-2-3-5-7-18)23(9-19-12)17-14(26)13(25)10(8-24)28-17/h9-10,13-14,17,24-26H,2-3,5,8H2,1H3,(H,20,21,22)/t10-,13-,14-,17-/m1/s1
InChIKey: SNWMEUXNYSKHNP-IWCJZZDYSA-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.