LX1606 - 10mM in DMSO , Tryptophan 5-hydroxylase inhibitor, CAS No.1137608-69-5, Tryptophan 5-hydroxylase inhibitor

CAS: 1137608-69-5 Cat. No.: L420690 Molecular Weight: 754.17 EC Number: 812-364-5 PubChem CID: 25253377

GRADE & PURITY 10mM in DMSO

Synonyms

AMY38702 | EX-A1619 | 2-benzamidoacetic acid, ((S)-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2,2,2-trifluoroethoxy)pyrimidin-4-yl)phenyl)-1-ethoxy-1-oxopropan-2-yl)amide salt | Spectrum5_000434 | LX 1606 Hippurate | s2173 | BBL0

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Specifications

Synonyms

AMY38702 | EX-A1619 | 2-benzamidoacetic acid, ((S)-3-(4-(2-amino-6-((R)-1-(4-chloro-2-(3-methyl-1H-pyrazol-1-yl)phenyl)-2, 2, 2-trifluoroethoxy)pyrimidin-4-yl)phenyl)-1-ethoxy-1-oxopropan-2-yl)amide salt | Spectrum5_000434 | LX 1606 Hippurate | s2173 | BBL0

Specifications & Purity

10mM in DMSO

Biochemical and Physiological Mechanisms

LX1606 (LX 1606, LX-1606) is an orally bioavailable, small-molecule, tryptophan hydroxylase (TPH) inhibitor with potential antiserotonergic activity. LX1606 (LX 1606, LX-1606) is useful for Neurological Diseas.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Action Type

INHIBITOR

Mechanism of action

Tryptophan 5-hydroxylase inhibitor

Names and Identifiers

• Canonical Smiles: CCOC(=O)C(CC1=CC=C(C=C1)C2=CC(=NC(=N2)N)OC(C3=C(C=C(C=C3)Cl)N4C=CC(=N4)C)C(F)(F)F)N.C1=CC=C(C=C1)C(=O)NCC(=O)O
• IUPAC Name: 2-benzamidoacetic acid;ethyl (2S)-2-amino-3-[4-[2-amino-6-[(1R)-1-[4-chloro-2-(3-methylpyrazol-1-yl)phenyl]-2,2,2-trifluoroethoxy]pyrimidin-4-yl]phenyl]propanoate
• InChIKey: XSFPZBUIBYMVEA-CELUQASASA-N
• INCHI: 1S/C27H26ClF3N6O3.C9H9NO3/c1-3-39-25(38)20(32)12-16-4-6-17(7-5-16)21-14-23(35-26(33)34-21)40-24(27(29,30)31)19-9-8-18(28)13-22(19)37-11-10-15(2)36-37;11-8(12)6-10-9(13)7-4-2-1-3-5-7/h4-11,13-14,20,24H,3,12,32H2,1-2H3,(H2,33,34,35);1-5H,6H2,(H,10,13)(H,11,12)/t20-,24+;/m0./s1
• Isomeric SMILES: CCOC(=O)[C@H](CC1=CC=C(C=C1)C2=CC(=NC(=N2)N)O[C@H](C3=C(C=C(C=C3)Cl)N4C=CC(=N4)C)C(F)(F)F)N.C1=CC=C(C=C1)C(=O)NCC(=O)O
• PubChem CID: 25253377
• Molecular Weight: 754.17

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: Alpha amino acid esters Hippuric acids N-acyl-alpha amino acids Phenylpyrimidines Phenylpyrazoles Amphetamines and derivatives Benzoyl derivatives Alkyl aryl ethers Aminopyrimidines and derivatives Aralkylamines Chlorobenzenes Fatty acid esters Aryl chlorides Heteroaromatic compounds Carboxylic acid esters Secondary carboxylic acid amides Carboxylic acids Azacyclic compounds Monocarboxylic acids and derivatives Organofluorides Alkyl fluorides Carbonyl compounds Organochlorides Organic oxides Hydrocarbon derivatives Monoalkylamines
• Molecular Framework: Not available
• Substituents: Phenylalanine or derivatives - Alpha-amino acid ester - N-acyl-alpha-amino acid - N-acyl-alpha amino acid or derivatives - Hippuric acid - Hippuric acid or derivatives - 4-phenylpyrimidine - Phenylpyrazole - Amphetamine or derivatives - Benzoic acid or derivatives - Benzamide - Benzoyl - Halobenzene - Fatty acid ester - Chlorobenzene - Aminopyrimidine - Aralkylamine - Alkyl aryl ether - Pyrimidine - Monocyclic benzene moiety - Benzenoid - Fatty acyl - Aryl halide - Aryl chloride - Heteroaromatic compound - Azole - Pyrazole - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Monocarboxylic acid or derivatives - Azacycle - Organoheterocyclic compound - Carboxylic acid - Ether - Carbonyl group - Primary amine - Alkyl halide - Organochloride - Organohalogen compound - Alkyl fluoride - Primary aliphatic amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organofluoride - Organonitrogen compound - Organic oxygen compound - Organooxygen compound - 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)

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

• Molecular Weight: 754.200 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 14
• Rotatable Bond Count: 13
• Exact Mass: 753.229 Da
• Monoisotopic Mass: 753.229 Da
• Topological Polar Surface Area: 198.000 Ų
• Heavy Atom Count: 53
• Formal Charge: 0
• Complexity: 1020.000
• 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: 2

XLogP3