Details of the Drug

General Information of Drug (ID: DM7W9MT)

Drug Name

KF 17837S

Synonyms

152881-18-0; 8-(3,4-Dimethoxyphenyl)-7-methyl-1,3-dipropyl-1H-purine-2,6(3H,7H)-dione; 8-(3,4-dimethoxyphenyl)-7-methyl-1,3-dipropylpurine-2,6-dione; 1,3-Dipropyl-7-methyl-8-(3,4-dimethoxystyryl)xanthine; AC1L3X7D; GTPL428; CTK8C1262; DTXSID30165151; ZINC5114737; 7673AA; ANW-66125; AKOS016004661; 8-(3,4-Dimethoxyphenyl)-3,7-dihydro-7-methyl-1,3-dipropyl-1H-purine-2,6-dione; AJ-53127; AX8236469; L001123; 1H-Purine-2,6-dione, 8-(3,4-dimethoxyphenyl)-3,7-dihydro-7-methyl-1,3-dipropyl-

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

386.4

Logarithm of the Partition Coefficient (xlogp)

3

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

0

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C20H26N4O4
IUPAC Name: 8-(3,4-dimethoxyphenyl)-7-methyl-1,3-dipropylpurine-2,6-dione
Canonical SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)N(C(=N2)C3=CC(=C(C=C3)OC)OC)C
InChI: InChI=1S/C20H26N4O4/c1-6-10-23-18-16(19(25)24(11-7-2)20(23)26)22(3)17(21-18)13-8-9-14(27-4)15(12-13)28-5/h8-9,12H,6-7,10-11H2,1-5H3
InChIKey: FSUNYKAEJIVAHY-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 123739
CAS Number: 152881-18-0
TTD ID: D0O0HR

Drug-Molecule Activity Atlas (DMA)^NEW

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Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Antagonist	[2]

Molecular Interaction Atlas (MIA)

MIA Detail

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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: 428).
2	Characterization of human A2A adenosine receptors with the antagonist radioligand [3H]-SCH 58261. Br J Pharmacol. 1997 Jun;121(3):353-60.