Details of the Drug

General Information of Drug (ID: DM1C864)

Drug Name

2-(4-hydroxypent-1-yl)-N6-methoxyadenosine

Synonyms

CHEMBL219888; 2-(4-hydroxypent-1-yl)-N6-methoxyadenosine; SCHEMBL4381152

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)

379.37

Logarithm of the Partition Coefficient (xlogp)

0.1

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

5

Hydrogen Bond Acceptor Count (hbondacc)

10

Chemical Identifiers

Formula: C16H21N5O6
IUPAC Name: (2R,3S,4R,5R)-2-(hydroxymethyl)-5-[2-(4-hydroxypent-1-ynyl)-6-(methoxyamino)purin-9-yl]oxolane-3,4-diol
Canonical SMILES: CC(CC#CC1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)NOC)O
InChI: InChI=1S/C16H21N5O6/c1-8(23)4-3-5-10-18-14(20-26-2)11-15(19-10)21(7-17-11)16-13(25)12(24)9(6-22)27-16/h7-9,12-13,16,22-25H,4,6H2,1-2H3,(H,18,19,20)/t8?,9-,12-,13-,16-/m1/s1
InChIKey: MVQXWIPZMVHVNF-WTBWQYLWSA-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.