rodatristat - Moligand™ , Inhibitor of L-Tryptophan hydroxylase 1;Inhibitor of L-Tryptophan hydroxylase 2, CAS No.1673568-73-4, Inhibitor of L-Tryptophan hydroxylase 1;Inhibitor of L-Tryptophan hydroxylase 2

CAS: 1673568-73-4 Cat. No.: R613265 PubChem CID: 117947705

GRADE & PURITY Moligand™

Synonyms

UNII-91D8378G2V | (3S)-8-(2-Amino-6-((1R)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)-4-pyrimidinyl)-2,8-diazaspiro(4.5)decane-3-carboxylic acid | SCHEMBL16561563 | D11317 | (S)-8-(2-amino-6-((R)-1-(5-chloro-[1,1'-biphenyl]-2-yl)-2,2,2-trifluo

Storage

Room temperature

Specifications

Synonyme

UNII-91D8378G2V | (3S)-8-(2-Amino-6-((1R)-1-(5-chloro(1,1'-biphenyl)-2-yl)-2,2,2-trifluoroethoxy)-4-pyrimidinyl)-2,8-diazaspiro(4.5)decane-3-carboxylic acid | SCHEMBL16561563 | D11317 | (S)-8-(2-amino-6-((R)-1-(5-chloro-[1,1'-biphenyl]-2-yl)-2,2,2-trifluo

Spezifikationen & Reinheit

Moligand™

Storage

Room temperature

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Inhibitor of L-Tryptophan hydroxylase 1;Inhibitor of L-Tryptophan hydroxylase 2

Namen und Kennungen

Kanonisches Lächeln

Nc1nc(cc(n1)N1CCC2(CC1)CN[C@@H](C2)C(=O)O)O[C@@H](C(F)(F)F)c1ccc(cc1c1ccccc1)Cl

IUPAC Name

(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-carboxylic acid

InChIKey

ZNSPHKJFQDEABI-NZQKXSOJSA-N

INCHI

1S/C27H27ClF3N5O3/c28-17-6-7-18(19(12-17)16-4-2-1-3-5-16)23(27(29,30)31)39-22-13-21(34-25(32)35-22)36-10-8-26(9-11-36)14-20(24(37)38)33-15-26/h1-7,12-13,20,23,33H,8-11,14-15H2,(H,37,38)(H2,32,34,35)/t20-,23+/m0/s1

Isomere SMILES

C1CN(CCC12C[C@H](NC2)C(=O)O)C3=CC(=NC(=N3)N)O[C@H](C4=C(C=C(C=C4)Cl)C5=CC=CC=C5)C(F)(F)F

PubChem CID

117947705

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Chlorinated biphenyls
• Alternative Parents: L-alpha-amino acids Azaspirodecane derivatives Pyrrolidine carboxylic acids Dialkylarylamines Chlorobenzenes Aminopyrimidines and derivatives Alkyl aryl ethers Piperidines Imidolactams Aryl chlorides Heteroaromatic compounds Amino acids Monocarboxylic acids and derivatives Dialkylamines Carboxylic acids Azacyclic compounds Primary amines Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Chlorinated biphenyl - L-alpha-amino acid - Azaspirodecane - Alpha-amino acid or derivatives - Alpha-amino acid - Dialkylarylamine - Pyrrolidine carboxylic acid or derivatives - Pyrrolidine carboxylic acid - Halobenzene - Chlorobenzene - Aminopyrimidine - Alkyl aryl ether - Imidolactam - Pyrimidine - Piperidine - Aryl halide - Aryl chloride - Heteroaromatic compound - Pyrrolidine - Amino acid - Amino acid or derivatives - Azacycle - Organoheterocyclic compound - Secondary amine - Monocarboxylic acid or derivatives - Ether - Secondary aliphatic amine - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Primary amine - Organooxygen compound - Organonitrogen compound - Organofluoride - Organochloride - Organohalogen compound - Carbonyl group - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Beschreibung: 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

Zugehörige Ziele (menschlich)

TPH1 Tclin Tryptophan 5-hydroxylase 1 (1 Activities)

Discover Target: TPH1

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TPH2 Tchem Tryptophan 5-hydroxylase 2 (1 Activities)

Discover Target: TPH2

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

TPH2 Tchem Tryptophan 5-hydroxylase 2 (43 Activities)

Discover Target: TPH2

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

Zugehörige Ziele (nicht menschlich)

Canis familiaris (36305 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 562.000 g/mol
• XLogP3: 3.200
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 11
• Rotatable Bond Count: 6
• Exact Mass: 561.175 Da
• Monoisotopic Mass: 561.175 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 840.000
• 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