ML 240 - 10mM in DMSO , CAS No.1346527-98-7

CAS: 1346527-98-7 Cat. No.: M421306 分子式: C₂₃H₂₀N₆O 分子量: 396.44

グレード＆純度 10mM in DMSO

Synonyms

BCP25527 | NCGC00347064-07 | SCHEMBL12134616 | KSC-206-032 | Tris(beta-Methoxyethoxy)vinylsilane | AC-36234 | NCGC00347064-04 | SMR002239184 | MLS003568129 | CID-49830258 | 2-(2-amino-1H-1,3-benzodiazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine | 2-(2-am

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

概要

Application

ML240 has been used as an inhibitor of D2 ATPase activity of valosin-containing protein.

仕様

同義語

BCP25527 | NCGC00347064-07 | SCHEMBL12134616 | KSC-206-032 | Tris(beta-Methoxyethoxy)vinylsilane | AC-36234 | NCGC00347064-04 | SMR002239184 | MLS003568129 | CID-49830258 | 2-(2-amino-1H-1,3-benzodiazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine | 2-(2-am

仕様と純度

10mM in DMSO

生化学的・生理学的メカニズム

ATP-competitive inhibitor of p97 ATPase (VCP, IC50= 110 nM). Exhibits antiproliferative activity in NCI-60 cancer cell lines and rapidly induces executioner caspases 3 and 7 in multiple colon cancer cells. Promotes accumulation of LC3-II and impairs autop

保管条件

Store at -80°C

入荷

Dry ice packs + Cold packs

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

アクションタイプ

INHIBITOR

名前と識別子

パブケム・シド

528765491

カノニカル・スマイル

COC1=CC=CC2=C1N=C(N=C2NCC3=CC=CC=C3)N4C5=CC=CC=C5N=C4N

IUPAC Name

2-(2-aminobenzimidazol-1-yl)-N-benzyl-8-methoxyquinazolin-4-amine

InChIKey

NHAMBLRUUJAFOY-UHFFFAOYSA-N

INCHI

1S/C23H20N6O/c1-30-19-13-7-10-16-20(19)27-23(28-21(16)25-14-15-8-3-2-4-9-15)29-18-12-6-5-11-17(18)26-22(29)24/h2-13H,14H2,1H3,(H2,24,26)(H,25,27,28)

異性体SMILES

COC1=CC=CC2=C1N=C(N=C2NCC3=CC=CC=C3)N4C5=CC=CC=C5N=C4N

分子量

396.44

Reaxy-Rn

24899602

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=24899602&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Diazanaphthalenes
      • Subclass Benzodiazines
        • Level5 Quinazolines
          • Level6 Quinazolinamines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Quinazolines
• Direct Parent: Quinazolinamines
• Alternative Parents: Benzimidazoles Benzylamines Anisoles Aminopyrimidines and derivatives Alkyl aryl ethers N-substituted imidazoles Imidolactams Aminoimidazoles Heteroaromatic compounds Azacyclic compounds Primary amines Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazolinamine - Benzimidazole - Anisole - Phenol ether - Benzylamine - Alkyl aryl ether - Aminopyrimidine - Aminoimidazole - Monocyclic benzene moiety - Imidolactam - Benzenoid - Pyrimidine - N-substituted imidazole - Heteroaromatic compound - Azole - Imidazole - Azacycle - Ether - Organooxygen compound - Primary amine - Amine - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organonitrogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as quinazolinamines. These are heterocyclic aromatic compounds containing a quianazoline moiety substituted by one or more amine groups.
• 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

関連ターゲット（人間）

VCP Tchem Transitional endoplasmic reticulum ATPase (2 Activities)

Discover Target: VCP

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

A549 (127892 Activities)

Explore this target

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

HepG2 (196354 Activities)

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

VCP Tchem Transitional endoplasmic reticulum ATPase (895 Activities)

Discover Target: VCP

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

関連ターゲット（非人間）

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

SARS-CoV-2 (38078 Activities)

Explore this target

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

作用メカニズム

化学的性質と物理的性質

• 分子量: 396.400 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 396.17 Da
• Monoisotopic Mass: 396.17 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 558.000
• 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