Details of the Drug

General Information of Drug (ID: DM46F5X)

• Drug Name: isobutylmethylxanthine
• Synonyms: 3-Isobutyl-1-methylxanthine; IBMX; 28822-58-4; 1-METHYL-3-ISOBUTYLXANTHINE; Methylisobutylxanthine; 3-Isobutyl-1-methyl-1H-purine-2,6(3H,7H)-dione; Xanthine, 3-isobutyl-1-methyl-; 3-Isobutyl-1-methyxanthine; 1H-Purine-2,6-dione, 3,7-dihydro-1-methyl-3-(2-methylpropyl)-; Methyl-isobutylxanthine; 3-isobutyl-1-methylxanthine (ibmx); UNII-TBT296U68M; 3-Isobutyl 1-methylxanthine; NSC 165960; CCRIS 4290; CHEBI:34795; 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione; 3-isobutyl-1-methyl-7H-xanthine; methylisobutylxanthine; 3-Isobutyl-1-methyl-3,9-dihydro-purine-2,6-dione; 3-ISOBUTYL-1-METHYLXANTHINE

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1], [2], [3]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 222.24
  Topological Polar Surface Area (xlogp); 1.5
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C10H14N4O2
  IUPAC Name: 1-methyl-3-(2-methylpropyl)-7H-purine-2,6-dione
  Canonical SMILES: CC(C)CN1C2=C(C(=O)N(C1=O)C)NC=N2
  InChI: InChI=1S/C10H14N4O2/c1-6(2)4-14-8-7(11-5-12-8)9(15)13(3)10(14)16/h5-6H,4H2,1-3H3,(H,11,12)
  InChIKey: APIXJSLKIYYUKG-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 3758
  ChEBI ID: CHEBI:34795
  CAS Number: 28822-58-4
  DrugBank ID: DB07954
  TTD ID: D0R6MT

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	Antagonist	[4], [3]
Adenosine A2a receptor (ADORA2A)	TTM2AOE	AA2AR_HUMAN	Inhibitor	[5]
Adenosine A2b receptor (ADORA2B)	TTNE7KG	AA2BR_HUMAN	Inhibitor	[3]
Adenosine A3 receptor (ADORA3)	TTJFY5U	AA3R_HUMAN	Inhibitor	[3]
Phosphodiesterase 1 (PDE1)	TTHQENC	NOUNIPROTAC	Inhibitor	[6]
Phosphodiesterase 2A (PDE2A)	TTJGW1Z	PDE2A_HUMAN	Inhibitor	[2], [6]
Phosphodiesterase 3A (PDE3A)	TT06AWU	PDE3A_HUMAN	Inhibitor	[6]
Phosphodiesterase 4A (PDE4A)	TTZ97H5	PDE4A_HUMAN	Inhibitor	[6]
Phosphodiesterase 4B (PDE4B)	TTVIAT9	PDE4B_HUMAN	Inhibitor	[6]
Phosphodiesterase 4D (PDE4D)	TTSKMI8	PDE4D_HUMAN	Inhibitor	[2], [6]
Phosphodiesterase 5A (PDE5A)	TTJ0IQB	PDE5A_HUMAN	Inhibitor	[2]

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