LX-1031 - ≥98% , CAS No.945976-76-1

CAS: 945976-76-1 Cat. No.: L127156 Molecular Weight: 538.52 PubChem CID: 23633604

GRADE & PURITY ≥98%

Synonyms

BDBM445705 | (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 | SCHEMBL308718 | (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2,2,2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

LX-1031 is a potent tryptophan 5-hydroxylase (TPH) inhibitor that reduces serotonin (5-HT) synthesis peripherally.

Specifications

Synonyms

BDBM445705 | (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 | SCHEMBL308718 | (2S)-2-amino-3-[4-[2-amino-6-[(1R)-2, 2, 2-trifluoro-1-[4-(3-methoxyphenyl)phenyl]ethoxy]pyrimidin

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

LX-1031 is an oral, small molecule tryptophan 5-hydroxylase (TPH) inhibitor that reduces serotonin (5-HT) synthesis peripherally. LX1031 has potential for illnesses characterized by excess 5-HT, such as diarrhea-predominant irritable bowel syndrome (IBS-D

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: COC1=CC=CC(=C1)C2=CC=C(C=C2)C(C(F)(F)F)OC3=NC(=NC(=C3)C4=CC=C(C=C4)CC(C(=O)O)N)N
• IUPAC 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
• InChIKey: XNMUICFMGGQSMZ-WIOPSUGQSA-N
• INCHI: 1S/C28H25F3N4O4/c1-38-21-4-2-3-20(14-21)17-9-11-19(12-10-17)25(28(29,30)31)39-24-15-23(34-27(33)35-24)18-7-5-16(6-8-18)13-22(32)26(36)37/h2-12,14-15,22,25H,13,32H2,1H3,(H,36,37)(H2,33,34,35)/t22-,25+/m0/s1
• Isomeric SMILES: COC1=CC=CC(=C1)C2=CC=C(C=C2)[C@H](C(F)(F)F)OC3=NC(=NC(=C3)C4=CC=C(C=C4)C[C@@H](C(=O)O)N)N
• PubChem CID: 23633604
• Molecular Weight: 538.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 Phenylalanine and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: Phenylalanine and derivatives
• Alternative Parents: Phenylpyrimidines Biphenyls and derivatives Phenylpropanoic acids Amphetamines and derivatives L-alpha-amino acids Phenoxy compounds Anisoles Methoxybenzenes Alkyl aryl ethers Aminopyrimidines and derivatives Aralkylamines Heteroaromatic compounds Amino acids Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Organofluorides Hydrocarbon derivatives Monoalkylamines Organic oxides Alkyl fluorides
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Phenylalanine or derivatives - Biphenyl - 4-phenylpyrimidine - 3-phenylpropanoic-acid - Alpha-amino acid - Amphetamine or derivatives - L-alpha-amino acid - Phenoxy compound - Anisole - Phenol ether - Methoxybenzene - Alkyl aryl ether - Aminopyrimidine - Aralkylamine - Monocyclic benzene moiety - Benzenoid - Pyrimidine - Heteroaromatic compound - Amino acid - Organoheterocyclic compound - Azacycle - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Alkyl halide - Primary aliphatic amine - Organohalogen compound - Organofluoride - Carbonyl group - Organonitrogen compound - Organic nitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organic oxide - Amine - Organic oxygen compound - Alkyl fluoride - Primary amine - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as phenylalanine and derivatives. These are compounds containing phenylalanine or a derivative thereof resulting from reaction of phenylalanine at the amino group or the carboxy group, or from the replacement of any hydrogen of glycine by a heteroatom.
• External Descriptors: Not available

Data sources

1. Djoumbou Feunang Y, Eisner R, Knox C, Chepelev L, Hastings J, Owen G, Fahy E, Steinbeck C, Subramanian S, Bolton E, Greiner R, and Wishart DS. ClassyFire: Automated Chemical Classification With A Comprehensive, Computable Taxonomy. Journal of Cheminformatics, 2016, 8:61.

DOI: 10.1186/s13321-016-0174-y

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO
• Molecular Weight: 538.500 g/mol
• XLogP3: 2.700
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 9
• Exact Mass: 538.183 Da
• Monoisotopic Mass: 538.183 Da
• Topological Polar Surface Area: 134.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 774.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1