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rodatristat ethyl - ≥97%, high purity , Tryptophan 5-hydroxylase 1 inhibitor, CAS No.1673571-51-1, Tryptophan 5-hydroxylase 1 inhibitor
Basic Description
Synonyms
Rodatristat ethyl | KAR5585 | Rodatristat ethyl [USAN] | 507FY6OL37 | 2,8-Diazaspiro(4.5)decane-3-carboxylic acid | RVT-1201
Specifications & Purity
Moligand™, ≥97%
Storage Temp
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
Product Description
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).
Taxonomic Classification
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.
Associated Targets(non-human)
Mechanisms of Action
Mechanism of Action
Action Type
target ID
Target Name
Target Type
Target Organism
Binding Site Name
References
Names and Identifiers
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
INCHI
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
InChIKey
TZSZZENYCISATO-WIOPSUGQSA-N
Smiles
CCOC(=O)[C@H]1NCC2(C1)CCN(CC2)c1cc(nc(n1)N)O[C@@H](C(F)(F)F)c1ccc(cc1c1ccccc1)Cl
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
Certificates（CoA,COO,BSE/TSE and Analysis Chart)
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
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H2414157