Details of the Drug

General Information of Drug (ID: DM2N3BA)

Drug Name
R-N6-(phenylisopropyl)adenosine
Synonyms
(R)-N-(1-Methyl-2-phenylethyl)adenosine; (R)-PIA; 38594-96-6; L-PIA; l-Phenylisopropyladenosine; Phenylisopropyladenosine, L-; N6-D-Phenylisopropyladenosine; (R)-(Phenylisopropyl)adenosine; (-)-(Phenylisopropyl)adenosine; N6-(R)-Phenylisopropyladenosine; (R)-N6-Phenylisopropyladenosine; (-)-PIA; L-2-N6-(Phenylisopropyl)adenosine; l-N(sup 6)-Phenylisopropyladenosine; EINECS 254-028-5; TH 162; (R)-N6-(2-Phenylisopropyl)adenosine; BRN 4912716; (-)-N-(alpha-Methylphenethyl)adensoine
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1], [2]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 385.4
Topological Polar Surface Area (xlogp) 2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 4
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C19H23N5O4
IUPAC Name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[[(2R)-1-phenylpropan-2-yl]amino]purin-9-yl]oxolane-3,4-diol
Canonical SMILES
C[C@H](CC1=CC=CC=C1)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C19H23N5O4/c1-11(7-12-5-3-2-4-6-12)23-17-14-18(21-9-20-17)24(10-22-14)19-16(27)15(26)13(8-25)28-19/h2-6,9-11,13,15-16,19,25-27H,7-8H2,1H3,(H,20,21,23)/t11-,13-,15-,16-,19-/m1/s1
InChIKey
RIRGCFBBHQEQQH-SSFGXONLSA-N
Cross-matching ID
PubChem CID
93205
CAS Number
38594-96-6
TTD ID
D0M3CG

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 [3], [2]
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Inhibitor [2]
Adenosine A2b receptor (ADORA2B) TTNE7KG AA2BR_HUMAN Agonist [4]
Adenosine A3 receptor (ADORA3) TTJFY5U AA3R_HUMAN Inhibitor [5], [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

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