ML-098 - ≥98% , CAS No.878978-76-8

CAS: 878978-76-8 Cat. No.: M333495 분자식: C₁₉H₁₉NO₃ 분자량: 309.36

GRADE & PURITY ≥98%

Synonyms

CID-7345532

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

개요

ML-098 (CID-7345532) is an activator of the GTP-binding protein Rab7 with an EC50 of 77.6 nM.

Specifications

동의어

CID-7345532

사양 및 순도

≥98%

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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작업 유형

ACTIVATOR

순수함

≥98%

이름과 식별자

• Pubchem Sid: 528765505
• 정식 스마일: CC1=CC(=C(C=C1)C)OCCN2C=C(C3=CC=CC=C32)C(=O)O
• IUPAC Name: 1-[2-(2,5-dimethylphenoxy)ethyl]indole-3-carboxylic acid
• InChIKey: LILIWWFBJKBUCO-UHFFFAOYSA-N
• INCHI: 1S/C19H19NO3/c1-13-7-8-14(2)18(11-13)23-10-9-20-12-16(19(21)22)15-5-3-4-6-17(15)20/h3-8,11-12H,9-10H2,1-2H3,(H,21,22)
• 이성체 SMILES: CC1=CC(=C(C=C1)C)OCCN2C=C(C3=CC=CC=C32)C(=O)O
• 분자량: 309.36
• Reaxy-Rn: 32909729
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=32909729&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 분류 Indoles and derivatives
      • Subclass Indolecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids and derivatives
• Alternative Parents: N-alkylindoles Indoles p-Xylenes Pyrrole carboxylic acids Phenoxy compounds Phenol ethers Alkyl aryl ethers Substituted pyrroles Vinylogous amides Heteroaromatic compounds Azacyclic compounds Carboxylic acids Monocarboxylic acids and derivatives Hydrocarbon derivatives Organic oxides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid derivative - N-alkylindole - Indole - P-xylene - Xylene - Phenoxy compound - Phenol ether - Pyrrole-3-carboxylic acid - Pyrrole-3-carboxylic acid or derivatives - Alkyl aryl ether - Monocyclic benzene moiety - Substituted pyrrole - Benzenoid - Heteroaromatic compound - Pyrrole - Vinylogous amide - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Azacycle - Organic oxygen compound - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic oxide - Organic nitrogen compound - Organopnictogen compound - Aromatic heteropolycyclic compound
• 설명: This compound belongs to the class of organic compounds known as indolecarboxylic acids and derivatives. These are compounds containing a carboxylic acid group (or a derivative thereof) linked to an 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)

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

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

IDH1 Tclin Isocitrate dehydrogenase [NADP] cytoplasmic (40980 Activities)

Discover Target: IDH1

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

관련 대상(비인간)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Luciferin 4-monooxygenase (66902 Activities)

Explore this target

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 309.400 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 309.136 Da
• Monoisotopic Mass: 309.136 Da
• Topological Polar Surface Area: 51.500 Ų
• Heavy Atom Count: 23
• Formal Charge: 0
• Complexity: 413.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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

참고 문헌

1. Jinchen Jiang, Haixia Meng, Zhenhao Shu, Nannan Zhao, Xiaojun Lin, Jianglan Li, Minjun Qin, Siyu Wu, Lianglin Qiu.  (2026)  6:2 Chlorinated Polyfluoroalkyl Ether Sulfonate (6:2 Cl-PFAES), a PFOS Alternative, Impairs Testosterone Synthesis in Leydig Cells by Targeting Lipophagy via the SIRT1–FOXO1–RAB7 Axis: An In Vitro and In Vivo Study.  ENVIRONMENTAL SCIENCE & TECHNOLOGY,      [PMID:41604684] [10.1021/acs.est.5c11476]