CAS No.156053-89-3,Alvimopan Suppliers

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Basic Information

Molecular Structure:
CAS No.:	156053-89-3
Name:	Alvimopan
Article Data:	13

Formula:	C₂₅H₃₂N₂O₄
Molecular Weight:	424.54
Synonyms:	Glycine,N-[2-[[4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-,[3R-[1(S*),3a,4a]]-;ADL 8-2698;Entereg;LY 246736;glycine, N-[(2S)-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]-1-oxo-2-(phenylmethyl)propyl]-;N-{(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl}glycine;Glycine,N-[(2S)-2-[[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethyl-1-piperidinyl]methyl]-1-oxo-3-phenylpropyl]-;
EINECS:	1312995-182-4
Density:	1.166 g/cm³
Melting Point:	210-213oC
Boiling Point:	684.1 °C at 760 mmHg
Flash Point:	367.5 °C
PSA:	89.87000
LogP:	3.38020

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Specification

1. Introduction of Alvimopan
Alvimopan is one kind of white powder. The IUPAC name of Alvimopan is N-{(2S)-2-benzyl-3-[(3R,4R)-4-(3-hydroxyphenyl)-3,4-dimethylpiperidin-1-yl]propanoyl}glycine. Its water water solubility <0.1 mg/mL.Its Product Categories is Aromatics;Chiral Reagents;Intermediates & Fine Chemicals;Pharmaceuticals.

2. Properties of Alvimopan
Physical properties about Alvimopan are:
(1)ACD/LogP: 3.38; (2)# of Rule of 5 Violations: 0; (3)ACD/LogD (pH 5.5): 0.87; (4)ACD/LogD (pH 7.4): 0.85; (5)ACD/BCF (pH 5.5): 1; (6)ACD/BCF (pH 7.4): 1; (7)ACD/KOC (pH 5.5): 5.14; (8)ACD/KOC (pH 7.4): 4.91; (9)#H bond acceptors: 6; (10)#H bond donors: 3; (11)#Freely Rotating Bonds: 9; (12)Polar Surface Area: 59.08 Å²; (13)Index of Refraction: 1.572; (14)Molar Refractivity: 119.76 cm³; (15)Molar Volume: 363.7 cm³; (16)Polarizability: 47.47 ×10^-24cm³; (17)Surface Tension: 48.1 dyne/cm; (18)Density: 1.166 g/cm³; (19)Flash Point: 367.5 °C; (20)Enthalpy of Vaporization: 105.39 kJ/mol; (21)Boiling Point: 684.1 °C at 760 mmHg; (22)Vapour Pressure: 1.18E-19 mmHg at 25°C.

3. Structure Descriptors of Alvimopan
(1)SMILES: O=C(O)CNC(=O)[C@@H](Cc1ccccc1)CN3CC[C@@](c2cccc(O)c2)([C@H](C3)C)C
(2)InChI: InChI=1/C25H32N2O4/c1-18-16-27(12-11-25(18,2)21-9-6-10-22(28)14-21)17-20(24(31)26-15-23(29)30)13-19-7-4-3-5-8-19/h3-10,14,18,20,28H,11-13,15-17H2,1-2H3,(H,26,31)(H,29,30)/t18-,20-,25+/m0/s1
(3)InChIKey: UPNUIXSCZBYVBB-JVFUWBCBBV

4. Uses of Alvimopan
Alvimopan is a drug which behaves as a peripherally acting μ-opioid antagonist and can treat constipation patients. It is substrate for p-glycoprotein, but not substrate for the cytochrome P450 enzyme system. The Alvimopan is indicated in patients to avoid postoperative ileus following partial large or small bowel resection with primary anastomosis. The mechanism of Alvimopan is that it binds to peripheral mu-receptors with a Ki of 0.2 ng/mL and dissociates slower than most other ligands. Beside, Alvimopan is a peripherally selective opioid antagonist being investigated for the treatment of various gastrointestinal diseases and disorders. In addition, Alvimopan can be used for surgery and gastrointestinal disorders which are caused by the use of opioids, idiopathic constipation and irritable bowel syndrome.

Alvimopan is not substrate for the cytochrome P450 enzyme system. Therefore, no interactions are expected with hepatically metabolized drugs. Alvimopan is substrate for p-glycoprotein. Expect interactions with known p-glycoprotein inhibitors such as amiodarone, depridil, diltiazem, cyclosporine, itraconazole, quinine, quinidine, spironolactone, and verapamil.