Details of the Drug

General Information of Drug (ID: DMUTC9Z)

Drug Name
ST-1535
Synonyms
ST-1535; 496955-42-1; CHEMBL197669; 2-butyl-9-methyl-8-(2H-1,2,3-triazol-2-yl)-9H-purin-6-amine; 9H-Purin-6-amine, 2-butyl-9-methyl-8-(2H-1,2,3-triazol-2-yl)-; 2-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine; ST1535; ST 1535; GTPL5613; SCHEMBL5362208; CTK1D0597; DTXSID60432000; ZINC1554291; BDBM50176058; AKOS030562134; SB16783; AS-35290; L001675; 2-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine
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) 272.31
Logarithm of the Partition Coefficient (xlogp) 1.8
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C12H16N8
IUPAC Name
2-butyl-9-methyl-8-(triazol-2-yl)purin-6-amine
Canonical SMILES
CCCCC1=NC(=C2C(=N1)N(C(=N2)N3N=CC=N3)C)N
InChI
InChI=1S/C12H16N8/c1-3-4-5-8-16-10(13)9-11(17-8)19(2)12(18-9)20-14-6-7-15-20/h6-7H,3-5H2,1-2H3,(H2,13,16,17)
InChIKey
CYYQMAWUIRPCNW-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9860294
ChEBI ID
CHEMBL197669
CAS Number
496955-42-1
TTD ID
D0O0FP
VARIDT ID
DR00966
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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 Inhibitor [2]
Adenosine A2a receptor (ADORA2A) TTM2AOE AA2AR_HUMAN Inhibitor [3]
Adenosine A2b receptor (ADORA2B) TTNE7KG AA2BR_HUMAN Inhibitor [2]
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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: 5613).
2 2-n-Butyl-9-methyl-8-[1,2,3]triazol-2-yl-9H-purin-6-ylamine and analogues as A2A adenosine receptor antagonists. Design, synthesis, and pharmacolog... J Med Chem. 2005 Nov 3;48(22):6887-96.
3 2-Amino-6-furan-2-yl-4-substituted nicotinonitriles as A2A adenosine receptor antagonists. J Med Chem. 2008 Aug 14;51(15):4449-55.