Maraviroc-[d6]

Category	Human immunodeficiency Virus (HIV)
CAS	1033699-22-7
Description	Maraviroc-[d6] is the labelled analogue of Maraviroc. Maraviroc is an antiretroviral medicine developed for the treatment of HIV infecions.

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Product Information

Synonyms	Maraviroc D6; 4,4-Difluoro-N-[(1S)-3-[(3-exo)-3-[3-methyl-5-(1-methylethyl-d6)-4H-1,2,4-triazol-4-yl]-8-azabicyclo[3.2.1]oct-8-yl]-1-phenylpropyl]cyclohexanecarboxamide
Molecular Weight	519.7
Molecular Formula	C29H35D6F2N5O
Canonical SMILES	CC1=NN=C(N1C2CC3CCC(C2)N3CCC(C4=CC=CC=C4)NC(=O)C5CCC(CC5)(F)F)C(C)C
InChI	InChI=1S/C29H41F2N5O/c1-19(2)27-34-33-20(3)36(27)25-17-23-9-10-24(18-25)35(23)16-13-26(21-7-5-4-6-8-21)32-28(37)22-11-14-29(30,31)15-12-22/h4-8,19,22-26H,9-18H2,1-3H3,(H,32,37)/t23-,24+,25-,26-/m0/s1/i1D3,2D3
InChIKey	GSNHKUDZZFZSJB-RECUSMSCSA-N
Melting Point	70-74°C
Purity	95% by HPLC; 95% atom D
Density	1.3±0.1 g/cm3
Solubility	Soluble in Chloroform
Appearance	White to Light Yellow Solid
Storage	Store at -20°C, Under inert atmosphere
Complexity	751
Exact Mass	519.36557775
In Vitro	Maraviroc (UK-427857) is a selective CCR5 antagonist with potent anti-human immunodeficiency virus type 1 (HIV-1) activity. Maraviroc inhibits the downstream event of chemokine-induced intracellular calcium redistribution, with IC50s ranging from 7 to 30 nM obtained against MIP-1β, MIP-1α and RANTES. Maraviroc (UK-427857) is active (IC90) at low nanomolar concentrations against HIV-1 Ba-L (a lab-adapted R5 strain) when measured in a 5-day antiviral assay using either isolated multiple (pooled) donor PBMC (IC90, 3.1 nM), single-donor PBMC (IC90, 1.8 nM) or PM-1 cells (IC90, 1.1 nM).
In Vivo	Clearance values are moderate to high in both rat and dog species following i.v. administration (74 and 21 mL/min/kg, respectively). Maraviroc also has a moderate volume of distribution in both species (4.3 to 6.5 liters/kg). The half-life values of maraviroc are 0.9 h in the rat and 2.3 h in the dog. Following oral administration (2 mg/kg) to the dog, the Cmax(256 ng/mL) occurs 1.5 h. post-dose, and the bioavailability is 40%. For the rat, investigation of the concentrations obtain in the portal vein following oral administration indicated that approximately 30% of the administered dose is absorbed from the intestinal tract. In the DSS/TNBS colitis and in the transfer model, Maraviroc attenuates development of intestinal inflammation by selectively reducing the recruitment of CCR5 bearing leukocytes.
PSA	63.05000
Target	CCR; HIV
XLogP3-AA	5.1