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

Structure

3D MOL

2D MOL

#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