Details of the Drug

General Information of Drug (ID: DM9C1LQ)

Drug Name
GR-79236
Synonyms
GR79236; 124555-18-6; GR-79236; GR 79236; UNII-Q4H682B2VZ; GR 79236X; N-((1S,trans)-2-Hydroxycyclopentyl)adenosine; Q4H682B2VZ; CHEMBL2163568; N-((1S,2S)-2-Hydroxycyclopentyl)adenosine; N-[(1S, trans)-2-Hydroxycyclopentyl]adenosine; N-[(1S,2S)-2-Hydroxycyclopentyl]adenosine; N-[(1S,trans)-2-hydroxycyclopentyl]adenosine; Adenosine, N-(2-hydroxycyclopentyl)-, (1S-trans)-; gr79236x; SCHEMBL2779184; GTPL3288; CHEBI:92714; DTXSID10154427; MolPort-023-276-288; GYWXTRVEUURNEW-TVDBPQCTSA-N; HMS3268O08; ZINC3794575; MFCD00884605
Indication
Disease Entry ICD 11 Status REF
Diabetic complication 5A2Y Discontinued in Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 351.36
Logarithm of the Partition Coefficient (xlogp) -0.1
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 9
Chemical Identifiers
Formula
C15H21N5O5
IUPAC Name
(2R,3R,4S,5R)-2-[6-[[(1S,2S)-2-hydroxycyclopentyl]amino]purin-9-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Canonical SMILES
C1C[C@@H]([C@H](C1)O)NC2=C3C(=NC=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O
InChI
InChI=1S/C15H21N5O5/c21-4-9-11(23)12(24)15(25-9)20-6-18-10-13(16-5-17-14(10)20)19-7-2-1-3-8(7)22/h5-9,11-12,15,21-24H,1-4H2,(H,16,17,19)/t7-,8-,9+,11+,12+,15+/m0/s1
InChIKey
GYWXTRVEUURNEW-TVDBPQCTSA-N
Cross-matching ID
PubChem CID
9884817
ChEBI ID
CHEMBL2163568
CAS Number
124555-18-6
TTD ID
D0V5DX
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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 Agonist [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 3288).
2 Effect of the adenosine A1 receptor agonist GR79236 on trigeminal nociception with blink reflex recordings in healthy human subjects. Cephalalgia. 2003 May;23(4):287-92.