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945976-76-1

4-[2-Amino-6-[(1R)-2,2,2-trifluoro-1-(3'-methoxy[1,1'-biphenyl]-4-yl)ethoxy]-4-pyrimidinyl]-L-phenylalanine is a chemical with a specific purpose. Lookchem provides you with multiple data and supplier information of this chemical.

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  • 4-[2-Amino-6-[(1R)-2,2,2-trifluoro-1-(3'-methoxy[1,1'-biphenyl]-4-yl)ethoxy]-4-pyrimidinyl]-L-phenylalanine

    Cas No: 945976-76-1

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  • 945976-76-1 Structure

  • Basic information

    1. Product Name: 4-[2-Amino-6-[(1R)-2,2,2-trifluoro-1-(3'-methoxy[1,1'-biphenyl]-4-yl)ethoxy]-4-pyrimidinyl]-L-phenylalanine
    2. Synonyms: 4-[2-Amino-6-[(1R)-2,2,2-trifluoro-1-(3'-methoxy[1,1'-biphenyl]-4-yl)ethoxy]-4-pyrimidinyl]-L-phenylalanine;(S)-2-aMino-3-(4-(2-aMino-6-((R)-2,2,2-trifluoro-1-(3'-Methoxy-[1,1'-biphenyl]-4-yl)ethoxy)pyriMidin-4-yl)phenyl)propanoic acid
    3. CAS NO:945976-76-1
    4. Molecular Formula: C28H25F3N4O4
    5. Molecular Weight: 538.5177096
    6. EINECS: N/A
    7. Product Categories: N/A
    8. Mol File: 945976-76-1.mol

  • Chemical Properties

    1. Melting Point: N/A
    2. Boiling Point: 715.6±70.0 °C(Predicted)
    3. Flash Point: N/A
    4. Appearance: /
    5. Density: 1.349
    6. Refractive Index: N/A
    7. Storage Temp.: N/A
    8. Solubility: ≥26.93 mg/mL in DMSO; insoluble in EtOH; insoluble in H2O
    9. PKA: 2.04±0.10(Predicted)
    10. CAS DataBase Reference: 4-[2-Amino-6-[(1R)-2,2,2-trifluoro-1-(3'-methoxy[1,1'-biphenyl]-4-yl)ethoxy]-4-pyrimidinyl]-L-phenylalanine(CAS DataBase Reference)
    11. NIST Chemistry Reference: 4-[2-Amino-6-[(1R)-2,2,2-trifluoro-1-(3'-methoxy[1,1'-biphenyl]-4-yl)ethoxy]-4-pyrimidinyl]-L-phenylalanine(945976-76-1)
    12. EPA Substance Registry System: 4-[2-Amino-6-[(1R)-2,2,2-trifluoro-1-(3'-methoxy[1,1'-biphenyl]-4-yl)ethoxy]-4-pyrimidinyl]-L-phenylalanine(945976-76-1)

  • Safety Data

    1. Hazard Codes: N/A
    2. Statements: N/A
    3. Safety Statements: N/A
    4. WGK Germany:
    5. RTECS:
    6. HazardClass: N/A
    7. PackingGroup: N/A
    8. Hazardous Substances Data: 945976-76-1(Hazardous Substances Data)

945976-76-1 Usage

Biological Activity

tryptophan hydroxylase (tph) is a key enzyme in the synthesis of serotonin. serotonin plays important physiological roles both peripherally and centrally. lx-1031 is a heterocyclic substituted phenylalanine analog, an oral small molecule tryptophan hydroxylase (tph) inhibitor that reduces synthesis of serotonin (5-ht) peripherally and is being developed for conditions characterized by excess 5-ht expression such as diarrhea-predominant irritable bowel syndrome (ibs-d) and, possibly, carcinoid diarrhea.

in vitro

lx-1031 inhibits tph1 at its concentration of 10-8–10-7 mol l-1 range [1].

in vivo

with oral administration of lx-1031 in mice, the 5-ht reductions in the jejunum relative to control were ~33%, 51%, and 66% with the 15, 45 and 135 mg/kg/day doses, respectively; the effect of 5 mg/kg/day on gi 5-ht content was not significantly different from control [2].

references

[1] camilleri m. lx-1031, a tryptophan 5-hydroxylase inhibitor, and its potential in chronic diarrhea associated with increased serotonin. neurogastroenterol motil. 2011;23(3):193-200. [2] brown pm, jackson ji, frazier ks, turner ca, shi zc, liu q. from mouse knockout to investigational drug: lx1031, a novel potential treatment for irritable bowel syndrome. am j gastroenterol 2007; 102: s961 (abstract).[3] freiman j, jackson j, frazier ks, yang qm, liu q, brown p. lx1031: inhibition of 5-ht synthesis as a new target in the management of irritable bowel syndrome (ibs). neurogastroenterol motil 2009; 21: 250.

Check Digit Verification of cas no

The CAS Registry Mumber 945976-76-1 includes 9 digits separated into 3 groups by hyphens. The first part of the number,starting from the left, has 6 digits, 9,4,5,9,7 and 6 respectively; the second part has 2 digits, 7 and 6 respectively.
Calculate Digit Verification of CAS Registry Number 945976-76:
(8*9)+(7*4)+(6*5)+(5*9)+(4*7)+(3*6)+(2*7)+(1*6)=241
241 % 10 = 1
So 945976-76-1 is a valid CAS Registry Number.

945976-76-1SDS

SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 20, 2017

Revision Date: Aug 20, 2017

1.Identification

1.1 GHS Product identifier

Product name (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin-4-yl]phenyl]propanoic acid

1.2 Other means of identification

Product number -
Other names LX-1031

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

1.5 Emergency phone number

Emergency phone number -
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

More Details:945976-76-1 SDS

945976-76-1Relevant articles and documents

Process Development of Tryptophan Hydroxylase Inhibitor LX1031, a Drug Candidate for the Treatment of Irritable Bowel Syndrome

Bednarz, Mark S.,Iimura, Shinya,Kanamarlapudi, Ramanaiah C.,Lim, Ngiap-Kie,Wu, Wenxue,Yan, Jie,Zhang, Haiming,Zhao, Matthew M.

, p. 261 - 273 (2020/03/10)

Two process routes for LX1031, a tryptophan hydroxylase inhibitor for the treatment of irritable bowel syndrome, were developed. They shared the same left-hand and right-hand starting materials as well as the penultimate intermediate. The chiral center in

PROCESS FOR THE PREPARATION OF SUBSTITUTED PHENYLALANINES

-

Page/Page column 38-39, (2010/05/13)

Intermediates and synthetic processes for the preparation of substituted phenylalanine-based compounds (e.g., of Formula I) are disclosed:

Process for the preparation of substituted phenylalanines

-

Page/Page column 19, (2009/03/07)

Intermediates and synthetic processes for the preparation of substituted phenylalanine-based compounds (e.g., of Formula I) are disclosed:

SOLID FORMS OF (S)-2-AMINO-3-(4-(2-AMINO-6-((R)-2,2,2-TRIFLUORO-1-(3'-METHOXYBIPHENYL- 4-YL)ETHOXY)PYRIMIDIN-4-YL)PHENYL) PROPANOIC ACID AND METHODS OF THEIR USE

-

Page/Page column 13, (2009/04/24)

Solid forms of (S)-2-amino-3-(4-(2-amino-6-((R)-2,2,2-trifluoro-1-(3'-methoxybiphenyl-4-yl)ethoxy)pyrimidin-4-yl)phenyl)propanoic acid and salts thereof are disclosed

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