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]
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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)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

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: CHEBI:92714
CAS Number: 124555-18-6
TTD ID: D0V5DX

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.