LX-1031 - ≥98% , CAS No.945976-76-1

CAS: 945976-76-1 Cat. No.: L127156 Formula: C₂₈H₂₅F₃N₄O₄ Peso molecolare: 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

Conservare a -20°C

Shipped In

Cassetta del ghiaccio + cuscini per il ghiaccio

Panoramica

LX-1031 è un potente inibitore della triptofano 5-idrossilasi (TPH) che riduce la sintesi di serotonina (5-HT) a livello periferico.

Specifications

Sinonimi

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

Specifiche e purezza

≥98%

Meccanismi biochimici e fisiologici

LX-1031 è un inibitore orale della triptofano 5-idrossilasi (TPH) a piccola molecola che riduce la sintesi di serotonina (5-HT) a livello periferico. LX1031 ha un potenziale per le malattie caratterizzate da un eccesso di 5-HT, come la sindrome dell'intes

Condizioni di conservazione di stoccaggio

Conservare a -20°C

Spedito in

Cassetta del ghiaccio + cuscini per il ghiaccio

Tipo di azione

INHIBITOR

Purezza

≥98%

Nomi e identificatori

• Pubchem Sid: 528765314
• Sorrisi canonici: 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
• Isomeri 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
• Peso molecolare: 538.52

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Classe 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
• Classe: 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
• Descrizione: 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

Obiettivi associati (non umani)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: DMSO
• Peso molecolare: 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