Details of the Drug

General Information of Drug (ID: DMM86PK)

Drug Name

6-guanidino-2-(3''-indolylethyloxy)adenosine

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): 1

Molecular Weight (mw)

438.4

Logarithm of the Partition Coefficient (xlogp)

0.2

Rotatable Bond Count (rotbonds)

6

Hydrogen Bond Donor Count (hbonddonor)

6

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C20H22N8O4
IUPAC Name: (2R,3S,4R,5R)-5-[6-amino-2-[2-(1H-indol-3-yl)ethoxy]purin-9-yl]-3,4-dihydroxyoxolane-2-carboximidamide
Canonical SMILES: C1=CC=C2C(=C1)C(=CN2)CCOC3=NC(=C4C(=N3)N(C=N4)[C@H]5[C@@H]([C@@H]([C@H](O5)C(=N)N)O)O)N
InChI: InChI=1S/C20H22N8O4/c21-16(22)15-13(29)14(30)19(32-15)28-8-25-12-17(23)26-20(27-18(12)28)31-6-5-9-7-24-11-4-2-1-3-10(9)11/h1-4,7-8,13-15,19,24,29-30H,5-6H2,(H3,21,22)(H2,23,26,27)/t13-,14+,15-,19+/m0/s1
InChIKey: AWBHOELFSQMGIY-QCUYGVNKSA-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	Structure-activity relationships of 2,N(6),5'-substituted adenosine derivatives with potent activity at the A2B adenosine receptor. J Med Chem. 2007 Apr 19;50(8):1810-27.