Lomeguatrib

1. Introduction of Lomeguatrib
Lomeguatrib is one kind of Inhibitor of MGMT. The systematic name of this chemical is 6-[(4-bromothiophen-2-yl)methoxy]-7H-purin-2-amine. Besides, its classification code is Alkylguanine Alkyltransferase Inhibitor. Lomeguatrib is soluble in organic solvents such as DMSO and dimethyl formamide. In addition, Lomeguatrib is supplied as a crystalline solid.

2. Properties of Lomeguatrib
Physical properties about Lomeguatrib are:
(1)ACD/LogP: 1.45; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 1.4; (4)ACD/LogD (pH 7.4): 1.45; (5)ACD/BCF (pH 5.5): 6.68; (6)ACD/BCF (pH 7.4): 7.4; (7)ACD/KOC (pH 5.5): 131.52; (8)ACD/KOC (pH 7.4): 145.65; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 3; (12)Polar Surface Area: 84.31 Å²; (13)Index of Refraction: 1.797; (14)Molar Refractivity: 74.27 cm³; (15)Molar Volume: 174.1 cm³; (16)Polarizability: 29.44×10^-24cm³; (17)Surface Tension: 93.3 dyne/cm; (18)Density: 1.872 g/cm³; (19)Flash Point: 367.3 °C; (20)Enthalpy of Vaporization: 100.29 kJ/mol; (21)Boiling Point: 683.8 °C at 760 mmHg; (22)Vapour Pressure: 1.5E-18 mmHg at 25°C.

3. Structure Descriptors of Lomeguatrib
You can still convert the following datas into molecular structure: 
(1)SMILES: Brc1cc(sc1)COc2nc(nc3ncnc23)N
(2)InChI: InChI=1/C10H8BrN5OS/c11-5-1-6(18-3-5)2-17-9-7-8(14-4-13-7)15-10(12)16-9/h1,3-4H,2H2,(H3,12,13,14,15,16)
(3)InChIKey: JUJPKFNFCWJBCX-UHFFFAOYAG
(4)Canonical SMILES : C1=C(SC=C1Br)COC2=NC(=NC3=C2NC=N3)N

4. Uses of Lomeguatrib
Lomeguatrib is a Inhibitor of MGMT. It is a potent pseudosubstrate inhibitor, and to define a suitable dose of temozolomide to be used in combination with lomeguatrib in patients with advanced cancer. Some studies show that this first administration of lomeguatrib to man successfully established an oral ADD of lomeguatrib and identified a combination regimen with temozolomide suitable for future clinical evaluation. In addition, it is a Alkylguanine Alkyltransferase Inhibitor.