Details of the Drug

General Information of Drug (ID: DMT8QAP)

• Drug Name: 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-
• Synonyms: 8-BENZO[1,3]DIOXOL-,5-YLMETHYL-9-BUTYL-9H-; CHEMBL326564; PU6; 8-(1,3-benzodioxol-5-ylmethyl)-9-butyl-9H-purin-6-amine; 1uy9; Purine-Based Inhibitor 4; AC1L9MK7; BDBM15377; DB08436; 8-(1,3-benzodioxol-5-ylmethyl)-9-butylpurin-6-amine; 8-(2H-1,3-benzodioxol-5-ylmethyl)-9-butylpurin-6-amine; 8-(1,3-Benzodioxole-5-ylmethyl)-9-butyl-9H-purine-6-amine

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); 325.4
  Logarithm of the Partition Coefficient (xlogp); 2.7
  Rotatable Bond Count (rotbonds); 5
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C17H19N5O2
  IUPAC Name: 8-(1,3-benzodioxol-5-ylmethyl)-9-butylpurin-6-amine
  Canonical SMILES: CCCCN1C(=NC2=C(N=CN=C21)N)CC3=CC4=C(C=C3)OCO4
  InChI: InChI=1S/C17H19N5O2/c1-2-3-6-22-14(21-15-16(18)19-9-20-17(15)22)8-11-4-5-12-13(7-11)24-10-23-12/h4-5,7,9H,2-3,6,8,10H2,1H3,(H2,18,19,20)
  InChIKey: JCDXXNIRWRRGBX-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 448968
  DrugBank ID: DB08436
  TTD ID: D00PMS

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Heat shock protein 90 alpha (HSP90A)	TT78R5H	HS90A_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Heat shock protein 90 alpha (HSP90A)	DTT	HSP90AA1	3.96E-01	0.18	0.48

References

• [1] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.