PLERIXAFOR

The CAS registry number of Plerixafor is 110078-46-1. In addition, the molecular formula is C₂₈H₅₄N₈ and the molecular weight is 502.78. The IUPAC name is 1-[[4-(1,4,8,11-tetrazacyclotetradec-1-ylmethyl)phenyl]methyl]-1,4,8,11-tetrazacyclotetradecane. What's more, it is a macrocyclic compound and a bicyclam derivative. It is approved for patients with lymphoma and multiple myeloma.

Physical properties about this chemical are: (1)ACD/LogP: 0.20; (2)# of Rule of 5 Violations: 2; (3)ACD/LogD (pH 5.5): -5.9; (4)ACD/LogD (pH 7.4): -5.87; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 1; (8)ACD/KOC (pH 7.4): 1; (9)#H bond acceptors: 8; (10)#H bond donors: 6; (11)#Freely Rotating Bonds: 4; (12)Polar Surface Area: 25.92 Å²; (13)Index of Refraction: 1.492; (14)Molar Refractivity: 151.53 cm³; (15)Molar Volume: 522.2 cm³; (16)Polarizability: 60.07 ×10^-24cm³; (17)Surface Tension: 32.4 dyne/cm; (18)Density: 0.962 g/cm³; (19)Flash Point: 361.8 °C; (20)Enthalpy of Vaporization: 96.79 kJ/mol; (21)Boiling Point: 657.5 °C at 760 mmHg; (22)Vapour Pressure: 3.68E-17 mmHg at 25°C.

Preparation and uses of Plerixafor: The product is treated with 1,4-dimethoxybenzene or 1,4-bis(brommethyl)benzene and potassium carbonate in acetonitrile. In addition, it is an immunostimulant used in to multiply hematopoietic stem cells in cancer patients. It can produce mesenchymal stem cells and endothelial progenitor cells in mice when it combinate with vascular endothelial growth factor (VEGF). What's more, it has been found to be effective at counteracting opioid-induced hyperalgesia.

You can still convert the following datas into molecular structure:
(1)SMILES: N1CCNCCCN(CCNCCC1)Cc2ccc(cc2)CN3CCCNCCNCCCNCC3
(2)Std.InChI: InChI=1S/C28H54N8/c1-9-29-15-17-31-13-3-21-35(23-19-33-11-1)25-27-5-7-28(8-6-27)26-36-22-4-14-32-18-16-30-10-2-12-34-20-24-36/h5-8,29-34H,1-4,9-26H2
(3)Std.InChIKey: YIQPUIGJQJDJOS-UHFFFAOYSA-N