rodatristat ethyl - Moligand™, ≥97% , Tryptophan 5-hydroxylase 1 inhibitor, CAS No.1673571-51-1, Tryptophan 5-hydroxylase 1 inhibitor

CAS: 1673571-51-1 Cat. No.: R613266 Molecular Weight: 590.04 PubChem CID: 92045025

GRADE & PURITY Moligand™, ≥97%

Synonyms

Rodatristat ethyl | KAR5585 | Rodatristat ethyl [USAN] | 507FY6OL37 | 2,8-Diazaspiro(4.5)decane-3-carboxylic acid | RVT-1201

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Rodatristat ethyl (KAR5585) is a first-in-class tryptophan hydroxylase 1 (TPH1) Inhibitor with nanomolar in vitro potency. Rodatristat ethyl reduces the level of 5-HT and significantly reduces pulmonary arterial hypertension (PAH).

Specifications

Synonyms

Rodatristat ethyl | KAR5585 | Rodatristat ethyl [USAN] | 507FY6OL37 | 2, 8-Diazaspiro(4.5)decane-3-carboxylic acid | RVT-1201

Specifications & Purity

Moligand™, ≥97%

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.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Tryptophan 5-hydroxylase 1 inhibitor

Purity

≥97%

Product Properties

• ALogP: 6.1

Names and Identifiers

• Canonical Smiles: CCOC(=O)[C@H]1NCC2(C1)CCN(CC2)c1cc(nc(n1)N)O[C@@H](C(F)(F)F)c1ccc(cc1c1ccccc1)Cl
• IUPAC Name: ethyl (3S)-8-[2-amino-6-[(1R)-1-(4-chloro-2-phenylphenyl)-2,2,2-trifluoroethoxy]pyrimidin-4-yl]-2,8-diazaspiro[4.5]decane-3-carboxylate
• InChIKey: TZSZZENYCISATO-WIOPSUGQSA-N
• INCHI: 1S/C29H31ClF3N5O3/c1-2-40-26(39)22-16-28(17-35-22)10-12-38(13-11-28)23-15-24(37-27(34)36-23)41-25(29(31,32)33)20-9-8-19(30)14-21(20)18-6-4-3-5-7-18/h3-9,14-15,22,25,35H,2,10-13,16-17H2,1H3,(H2,34,36,37)/t22-,25+/m0/s1
• Isomeric SMILES: CCOC(=O)[C@@H]1CC2(CCN(CC2)C3=CC(=NC(=N3)N)O[C@H](C4=C(C=C(C=C4)Cl)C5=CC=CC=C5)C(F)(F)F)CN1
• PubChem CID: 92045025
• Molecular Weight: 590.04

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorinated biphenyls
• Alternative Parents: Alpha amino acid esters Azaspirodecane derivatives Pyrrolidine carboxylic acids Dialkylarylamines Alkyl aryl ethers Aminopyrimidines and derivatives Chlorobenzenes Piperidines Aryl chlorides Imidolactams Heteroaromatic compounds Carboxylic acid esters Azacyclic compounds Monocarboxylic acids and derivatives Dialkylamines Alkyl fluorides Primary amines Organic oxides Organochlorides Carbonyl compounds Hydrocarbon derivatives Organofluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Alpha-amino acid ester - Chlorinated biphenyl - Alpha-amino acid or derivatives - Azaspirodecane - Dialkylarylamine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Alkyl aryl ether - Aminopyrimidine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Imidolactam - Pyrimidine - Piperidine - Heteroaromatic compound - Pyrrolidine - Amino acid or derivatives - Carboxylic acid ester - Azacycle - Organoheterocyclic compound - Carboxylic acid derivative - Secondary amine - Secondary aliphatic amine - Ether - Monocarboxylic acid or derivatives - Organochloride - Alkyl halide - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Alkyl fluoride - Organic oxide - Amine - Primary amine - Organofluoride - Organohalogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as chlorinated biphenyls. These are organic compounds containing at least one chlorine atom attached to either benzene ring of the biphenyl moiety.
• 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)

Canis familiaris (36305 Activities)

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

Mus musculus (284745 Activities)

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

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 590.000 g/mol
• XLogP3: 6.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 8
• Exact Mass: 589.207 Da
• Monoisotopic Mass: 589.207 Da
• Topological Polar Surface Area: 103.000 Ų
• Heavy Atom Count: 41
• Formal Charge: 0
• Complexity: 871.000
• 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