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

CAS: 1256565-36-2 Cat. No.: E610114 분자식: C₂₅H₂₀Cl₂N₂O₃ 분자량: 467.34 PubChem CID: 49787172

등급 & 순도 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

개요

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.

사양

동의어

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

사양 및 순도

Moligand™, ≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Dihydroorotate dehydrogenase inhibitor

순수함

≥98%

이름과 식별자

Pubchem Sid

528766710

정식 스마일

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

이성체 SMILES

COC1=CC=C(C=C1)[C@H]2C3=C(CCN2C(=O)OC4=CC=C(C=C4)Cl)C5=C(N3)C=CC(=C5)Cl

대체 CAS

1219951-09-3

PubChem CID

49787172

MeSH 용어

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

분자량

467.34

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Alkaloids and derivatives
• 분류: 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
• 설명: 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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO: 50 mg/mL (106.99 mM), Sonication is recommended.
• 분자량: 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