LOMITAPIDE MESYLATE NMR PREDICTIONS

LOMITAPIDE MESYLATE

Methanesulfonic acid,N-(2,2,2-trifluoroethyl)-9-[4-[4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]piperidin-1-yl]butyl]fluorene-9-carboxamide
CAS No.:	202914-84-9
Synonyms:	Juxtapid; UNII-X4S83CP54E; Lomitapide mesylate; AEGR-733;
Formula:	C40H41F6N3O5S
Exact Mass:	789.26700

Lomitapide mesylate is a white to off-white powder that is slightly

soluble in aqueous solutions of pH 2 to 5. Lomitapide mesylate is freely soluble in acetone,ethanol and methanol; soluble in 2-butanol, methylene chloride andacetonitrile; sparingly soluble in 1-octanol and 2-propanol; slightly soluble in ethyl acetate; and insoluble in heptane.........https://www.cadth.ca/sites/default/files/cdr/monograph/Juxtapid_Product%20Monograph.pdf

他哌( INN，作为Juxtapid销售在美国和欧盟Lojuxta )是治疗家族性高胆固醇血症药物，由Aegerion药品开发。 它已作为单一治疗进行临床试验和与阿托伐他汀的复方，依泽替米贝和非诺贝特。 美国食品和药物管理局( fda ) 2012年12月21日批准了他哌，孤儿药物以降低LDL胆固醇、总胆固醇、载脂蛋白B，和乘坐吊盘上下密度脂蛋白(非HDL )胆固醇在同合子家族性高胆固醇血症患者( HoFH )。 2013年5月31日，欧洲人用医药产品委员会( CHMP )一个积极的意见，一致表决通过推荐营销授权他哌。 2013年7月31日，欧洲委员会批准他哌作为一个低脂肪饮食和其它降脂药物产品有或没有低密度脂蛋白( ldl )机在HoFH成年患者。


SEE NMR GIVEN BY MEDKOO
http://www.medkoo.com/Product-Data/LomitapideMesylate/QC-LomitapideMesylate-BBC41017web.pdf

Juxtapid (lomitapide) is developed and manufactured by Aegerion Pharmaceuticals for the treatment of patients with homozygous familial hypercholesterolemia (HoFH).
In December 2012, the US Food and Drug Administration (FDA) approved Juxtapid for lipoprotein cholesterol reduction in HoFH patients.

Lomitapide (Juxtapid^® and Lojuxta^®; Aegerion Pharmaceuticals, Inc., MA, USA), an orally administered inhibitor of the microsomal triglyceride transfer protein, inhibits the synthesis and secretion of ApoB-containing lipoproteins and, thus, reduces plasma levels of LDL cholesterol (LDL-C). Lomitapide has been approved for the therapy of homozygous familial hypercholesterolemia patients.

Homozygous Familial Hypercholesterolemia (HoFH)

"In December 2012, the US Food and Drug Administration approved Juxtapid for lipoprotein cholesterol reduction in HoFH patients."

HoFH is an uncommon genetic disease that impairs the function of the receptor responsible for removing lipoprotein cholesterol (LDL-C) and total cholesterol from the body. The disease is inherited from parents and is characterised by high levels of LDL cholesterol. It results in developing premature and progressive atherosclerosis by narrowing or blocking of the arteries.
The disease is found in about one out of 1,000,000 persons internationally.

Juxtapid's mechanism of action

Juxtapid contains lomitapide, which inhibits the microsomal triglyceride transfer protein (MTTP). The MTTP is an important gene that is necessary for low-density lipoprotein (VLDL) assembly and secretion in the liver. The drug is available in capsule form for oral administration.

1H NMR PREDICT OF MESYLATE

13 C NMR PREDICT OF MESYLATE



COSY PREDICT

HMBC ABOVE
............


LOMITAPIDE FREE BASE


1H NMR PREDICT



13C PREDICT OF BASE

Structure:

Spectrum Plot:

Max ppm:
Min ppm:
Number of points:
Line width (Hz):
Annotate shifts:
Display integral:

 Cite:

R.J. Abraham, M. Mobli Modelling 1H NMR Spectra of Organic Compounds: Theory, Applications and NMR Prediction Software, Wiley, Chichester, 2008.

Shifts:

Index	Name	Shift (ppm)
6	H28	4.172
7	H29	4.172
9	H23	6.800
15	H1	2.647
16	H2	2.647
19	H19	7.546
21	H25	7.479
24	H22	7.809
26	H27	7.567
29	H21	7.809
31	H26	7.567
33	H24	7.479
35	H18	7.546
37	H3	1.059
38	H4	1.059
40	H6	1.677
41	H7	1.677
43	H8	2.163
44	H9	2.163
47	H10	2.264
48	H11	2.264
50	H14	1.554
51	H15	1.554
53	H5	2.607
55	H20	5.687
60	H30	7.438
62	H32	7.422
64	H33	7.542
66	H31	7.781
70	H34	8.175
72	H36	7.663
75	H37	7.663
77	H35	8.175
83	H12	2.264
84	H13	2.264
86	H16	1.554
87	H17	1.554

Couplings:

Index 1	Index 2	Coupling (Hz)
1	3	160.00
1	4	160.00
1	6	9.58
1	7	9.58
3	4	160.00
3	6	9.58
3	7	9.58
4	6	9.58
4	7	9.58
6	7	-12.50
6	9	2.56
7	9	7.98
15	16	-13.20
15	37	2.51
15	38	13.21
16	37	13.21
16	38	2.65
19	21	7.50
19	24	0.60
19	26	1.10
21	24	1.10
21	26	7.50
24	26	7.50
24	29	0.60
29	31	7.50
29	33	1.10
29	35	0.60
31	33	7.50
31	35	1.10
33	35	7.50
37	38	-13.20
37	40	13.20
37	41	2.87
38	40	2.31
38	41	13.20
40	41	-13.20
40	43	12.59
40	44	4.04
41	43	1.83
41	44	12.21
43	44	-12.50
47	48	-12.50
47	50	1.85
47	51	4.26
47	53	0.56
48	50	3.45
48	51	12.43
48	53	-0.30
50	51	-13.20
50	53	2.58
50	86	0.48
50	87	1.29
51	53	11.93
51	86	-0.32
51	87	0.49
53	55	7.67
53	83	-0.31
53	84	0.55
53	86	11.93
53	87	2.57
60	62	7.50
60	64	1.10
60	66	0.60
62	64	7.50
62	66	1.10
64	66	7.50
66	70	0.60
66	77	0.60
70	72	7.50
70	75	0.60
70	77	1.90
72	75	1.90
72	77	0.60
72	79	-1.50
72	80	-1.50
72	81	-1.50
75	77	7.50
75	79	-1.50
75	80	-1.50
75	81	-1.50
79	80	160.00
79	81	160.00
80	81	160.00
83	84	-12.50
83	86	12.41
83	87	3.48
84	86	4.33
84	87	1.82
86	87	-13.20

 


 http://www.pharmadl.com/stmt-show_2babd0fa-723a-427d-96fe-cad4e2903f00_aeea1ded-3186-4f50-982f-01efab0779cc.html

Lomitapide

Common name: Lomitapide; AEGR 733; AEGR-733; BMS 201038; BMS-201038; Juxtapid; Lojuxta; Lomitapide Mesylate

Trademarks: Juxtapid; Lojuxta

Molecular Formula: C39H37F6N3O2

CAS Registry Number: 182431-12-5; 202914-84-9 (Mesylate)

CAS Name: N-(2,2,2-trifluoroethyl)-9-[4-(4-{2-[4-(trifluoromethyl)phenyl]benzamido}piperidin-1-yl)butyl]-9H-fluorene-9-carboxamide

Molecular Weight: 693.720

SMILES:C1CN(CCC1NC(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F)CCCCC4(C5=CC=CC=C5C6=CC=CC=C64)C(=O)NCC(F)(F)F

InChI Key: MBBCVAKAJPKAKM-UHFFFAOYSA-N

InChI: InChI=1S/C39H37F6N3O2/c40-38(41,42)25-46-36(50)37(33-13-5-3-10-30(33)31-11-4-6-14-34(31)37)21-7-8-22-48-23-19-28(20-24-48)47-35(49)32-12-2-1-9-29(32)26-15-17-27(18-16-26)39(43,44)45/h1-6,9-18,28H,7-8,19-25H2,(H,46,50)(H,47,49)

Activity: Treatment of Familial Hypercholesterolemia; Microsomal Triglyceride Transfer Protein Inhibitor; MTP Inhibitor; Cholesterol Lowering Drug; Hypolipidemic Agents

Status: Launched 2012 (US); 2013 (EU)

Originator: Aegerion Pharmaceuticals Inc




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P.S. : The views expressed are my personal and in no-way suggest the views of the professional body or the company that I represent.

P.S. : The views expressed are my personal and in no-way suggest the views of the professional body or the company that I represent.

P.S. : The views expressed are my personal and in no-way suggest the views of the professional body or the company that I represent.

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