Details of the Drug

General Information of Drug (ID: DMQ4LRZ)

• Drug Name: PD-115199
• Synonyms: PD-115199; 107478-35-3; CHEMBL308499; N-(2-(Dimethylamino)ethyl)-N-methyl-4-(2,3,6,7-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)benzenesulfonamide; Benzenesulfonamide,N-[2-(dimethylamino)ethyl]-N-methyl-4-(2,3,6,9-tetrahydro-2,6-dioxo-1,3-dipropyl-1H-purin-8-yl)-; ACMC-20mb0t; AC1L3VM5; SCHEMBL6794235; CTK4A5456; DTXSID40148056; BDBM50004562; AKOS030586456; N-(2-dimethylaminoethyl)-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 476.6
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 10
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 7
• Chemical Identifiers:
  Formula: C22H32N6O4S
  IUPAC Name: N-[2-(dimethylamino)ethyl]-4-(2,6-dioxo-1,3-dipropyl-7H-purin-8-yl)-N-methylbenzenesulfonamide
  Canonical SMILES: CCCN1C2=C(C(=O)N(C1=O)CCC)NC(=N2)C3=CC=C(C=C3)S(=O)(=O)N(C)CCN(C)C
  InChI: InChI=1S/C22H32N6O4S/c1-6-12-27-20-18(21(29)28(13-7-2)22(27)30)23-19(24-20)16-8-10-17(11-9-16)33(31,32)26(5)15-14-25(3)4/h8-11H,6-7,12-15H2,1-5H3,(H,23,24)
  InChIKey: RWNRBPFXDDCJTH-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 122978
  CAS Number: 107478-35-3
  TTD ID: D07DNX

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	[1]
Adenosine A2a receptor (ADORA2A)	TTM2AOE	AA2AR_HUMAN	Inhibitor	[1]
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Inhibitor	[1]

References

• [1] (E)-1,3-dialkyl-7-methyl-8-(3,4,5-trimethoxystyryl)xanthines: potent and selective adenosine A2 antagonists. J Med Chem. 1992 Jun 12;35(12):2342-5.