Details of the Drug

General Information of Drug (ID: DMM1RB6)

Drug Name
GW-328267
Synonyms
UNII-DJF621DE4F; DJF621DE4F; GW-328267; CHEMBL186113; GW328267; (S)-2-[[6-Amino-9-[4-(2-ethyl-2H-tetrazole-5-yl)-4-de(hydroxymethyl)-1-deoxy-beta-D-ribofuranose-1-yl]-9H-purine-2-yl]amino]-3-phenyl-1-propanol; (S)-2-((6-Amino-9-(4-(2-ethyl-2H-tetrazole-5-yl)-4-de(hydroxymethyl)-1-deoxy-beta-D-ribofuranose-1-yl)-9H-purine-2-yl)amino)-3-phenyl-1-propanol; SCHEMBL1979140; BDBM50150766; J2.047.755E
Indication
Disease Entry ICD 11 Status REF
Allergic rhinitis CA08.0 Phase 1 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 482.5
Logarithm of the Partition Coefficient (xlogp) -0.1
Rotatable Bond Count (rotbonds) 8
Hydrogen Bond Donor Count (hbonddonor) 5
Hydrogen Bond Acceptor Count (hbondacc) 12
Chemical Identifiers
Formula
C21H26N10O4
IUPAC Name
(2R,3R,4S,5R)-2-[6-amino-2-[[(2S)-1-hydroxy-3-phenylpropan-2-yl]amino]purin-9-yl]-5-(2-ethyltetrazol-5-yl)oxolane-3,4-diol
Canonical SMILES
CCN1N=C(N=N1)[C@@H]2[C@H]([C@H]([C@@H](O2)N3C=NC4=C(N=C(N=C43)N[C@@H](CC5=CC=CC=C5)CO)N)O)O
InChI
InChI=1S/C21H26N10O4/c1-2-31-28-18(27-29-31)16-14(33)15(34)20(35-16)30-10-23-13-17(22)25-21(26-19(13)30)24-12(9-32)8-11-6-4-3-5-7-11/h3-7,10,12,14-16,20,32-34H,2,8-9H2,1H3,(H3,22,24,25,26)/t12-,14-,15+,16-,20+/m0/s1
InChIKey
FLBKPDIBGNWXMT-NIQZGXKPSA-N
Cross-matching ID
PubChem CID
9869857
ChEBI ID
CHEMBL186113
CAS Number
210237-78-8
TTD ID
D00OAU
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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 Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 ClinicalTrials.gov (NCT01640990) A Study to Assess the Safety, Tolerability, Pharmacokinetics and Pharmacodynamics of an Intravenous Infusion of GW328267X in Healthy Volunteers. U.S. National Institutes of Health.
2 ADENOSINE RECEPTORS AS TARGETS FOR THERAPEUTIC INTERVENTION IN ASTHMA AND CHRONIC OBSTRUCTIVE PULMONARY DISEASE