Details of the Drug

General Information of Drug (ID: DM5Q71U)

Drug Name
N6-(4-hydroxybenzyl)adenine riboside
Synonyms
N6-(4-Hydroxybenzyl)-adenosine; 110505-75-4; n6-(4-hydroxybenzyl)adenosine; N6-(4-hydroxybenzyl)adenine riboside; CHEMBL224024; C17H19N5O5; p-Topolin riboside; Adenosine, N-[(4-hydroxyphenyl)methyl]-; SCHEMBL639446; N6-(p-hydroxybenzyl)-adenosine; KS-00001DDJ; CTK0D4708; DTXSID00440568; UGVIXKXYLBAZND-LSCFUAHRSA-N; MolPort-023-332-931; ZINC28638129; BDBM50208945; 1962AA; ANW-64712; AKOS016007097; CS-5067; NCGC00484059-01; HY-18775; AJ-83558; TC-153457; KB-258567; AB3000026; AX8235067
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 373.4
Logarithm of the Partition Coefficient (xlogp) 0.8
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C17H19N5O5
IUPAC Name
(2R,3S,4R,5R)-2-(hydroxymethyl)-5-[6-[(4-hydroxyphenyl)methylamino]purin-9-yl]oxolane-3,4-diol
Canonical SMILES
C1=CC(=CC=C1CNC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)O
InChI
InChI=1S/C17H19N5O5/c23-6-11-13(25)14(26)17(27-11)22-8-21-12-15(19-7-20-16(12)22)18-5-9-1-3-10(24)4-2-9/h1-4,7-8,11,13-14,17,23-26H,5-6H2,(H,18,19,20)/t11-,13-,14-,17-/m1/s1
InChIKey
UGVIXKXYLBAZND-LSCFUAHRSA-N
Cross-matching ID
PubChem CID
10474479
CAS Number
110505-75-4
TTD ID
D07ETD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 Neuroprotective principles from Gastrodia elata. J Nat Prod. 2007 Apr;70(4):571-4.