PTC299 - Moligand™, ≥98% , Dihydroorotate dehydrogenase inhibitor, CAS No.1256565-36-2, Dihydroorotate dehydrogenase inhibitor

CAS: 1256565-36-2 Cat. No.: E610114 Fórmula: C₂₅H₂₀Cl₂N₂O₃ Peso molecular: 467.34 PubChem CID: 49787172

GRADE & PURITY Moligand™, ≥98%

Synonyms

Emvododstat | (4-chlorophenyl) (1S)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate | PTC299

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Visão geral

PTC299 is active inhibitor of VEGFA mRNA translation that selectively inhibits VEGF protein synthesis at the post-transcriptional level. PTC299 is also a potent inhibitor of dihydroorotate dehydrogenase (DHODH). PTC299 shows good oral bioavailability and lack of off-target kinase inhibition and myelosuppression. PTC299 can be useful for the research of hematologic malignancies.

Specifications

Sinónimos

Emvododstat | (4-chlorophenyl) (1S)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate | PTC299

Especificações e pureza

Moligand™, ≥98%

Condições de armazenamento de armazenamento

Store at -20°C

Enviado em

Ice chest + Ice pads

Este produto requer transporte de cadeia fria. Serviços terrestres e outros serviços econômicos não estão disponíveis.

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Dihydroorotate dehydrogenase inhibitor

Pureza

≥98%

Nomes e identificadores

• Pubchem Sid: 528766710
• Sorrisos canónicos: COC1=CC=C(C=C1)C2C3=C(CCN2C(=O)OC4=CC=C(C=C4)Cl)C5=C(N3)C=CC(=C5)Cl
• IUPAC Name: (4-chlorophenyl) (1S)-6-chloro-1-(4-methoxyphenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indole-2-carboxylate
• InChIKey: SRSHBZRURUNOSM-DEOSSOPVSA-N
• INCHI: 1S/C25H20Cl2N2O3/c1-31-18-7-2-15(3-8-18)24-23-20(21-14-17(27)6-11-22(21)28-23)12-13-29(24)25(30)32-19-9-4-16(26)5-10-19/h2-11,14,24,28H,12-13H2,1H3/t24-/m0/s1
• SMILES isoméricas: COC1=CC=C(C=C1)[C@H]2C3=C(CCN2C(=O)OC4=CC=C(C=C4)Cl)C5=C(N3)C=CC(=C5)Cl
• CAS alternativo: 1219951-09-3
• PubChem CID: 49787172
• Termos de entrada MeSH: 6-chloro-1,3,4,9-tetrahydro-1-(4-methoxyphenyl)-, 4-chlorophenyl ester, (1S)-2H-pyrido(3,4-b)indole-2-carboxylic acid;emvododstat;PTC299
• Peso molecular: 467.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Alkaloids and derivatives
    • Classe Harmala alkaloids

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• Classe: Harmala alkaloids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Harmala alkaloids
• Alternative Parents: Beta carbolines 3-alkylindoles Phenoxy compounds Methoxybenzenes Anisoles Alkyl aryl ethers Chlorobenzenes Aryl chlorides Pyrroles Heteroaromatic compounds Carbamate esters Tertiary amines Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Harman - Pyridoindole - Beta-carboline - 3-alkylindole - Indole or derivatives - Indole - Phenol ether - Phenoxy compound - Anisole - Methoxybenzene - Alkyl aryl ether - Chlorobenzene - Halobenzene - Aryl halide - Monocyclic benzene moiety - Aryl chloride - Benzenoid - Heteroaromatic compound - Carbamic acid ester - Pyrrole - Tertiary amine - Azacycle - Ether - Organoheterocyclic compound - Organic nitrogen compound - Organohalogen compound - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Amine - Aromatic heteropolycyclic compound
• Descrição: This compound belongs to the class of organic compounds known as harmala alkaloids. These are compounds with a structure based on harmaline, harmine, harmalol, harman or a derivative of those parents. These parents are beta-carbolines, consisting of a pyrimidine fused to the pyrrole moiety of an indole to form a pyrido[3,4-b]indole.
• 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

Alvos associados (humanos)

DHODH Tclin Dihydroorotate dehydrogenase (quinone), mitochondrial (0 Activities)

Discover Target: DHODH

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

KCNH2 Tclin HERG (29587 Activities)

Discover Target: KCNH2

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

Mecanismos de ação

Propriedades químicas e físicas

• Solubilidade: DMSO: 50 mg/mL (106.99 mM), Sonication is recommended.
• Peso molecular: 467.300 g/mol
• XLogP3: 6.300
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 466.085 Da
• Monoisotopic Mass: 466.085 Da
• Topological Polar Surface Area: 54.600 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 651.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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