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]
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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
CAS Number: 496955-42-1
TTD ID: D0O0FP
VARIDT ID: DR00966

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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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: 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.