VU661013 - Moligand™, ≥98% , CAS No.2131184-57-9

CAS: 2131184-57-9 Cat. No.: V414159 分子式: C₃₉H₃₉Cl₂N₅O₄ 分子量: 712.66 PubChem CID: 134828256

グレード＆純度 Moligand™, ≥98%

Synonyms

VU0661013 | 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

Targets

MCL1 (Cell-free assay) 97 pM(Ki)

In vitro

VU661013 is a novel, potent, selective MCL-1 inhibitor that de-stabilizes BIM/MCL-1 association, leads to apoptosis in AML, and is active in venetoclax-resistant cells.

In vivo

VU661013 is active in patient derived xenografts. In addition, VU661013 is safely combined with venetoclax for synergy in murine models of AML.

Cell Research(from reference)

Cell lines：MV4-11 cells 

Concentrations：100 nM - 5 μM 

Incubation Time：48 h 

仕様

同義語

VU0661013 | 3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethyl-1H-pyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2(1H)-yl]-1-methyl-1H-indole-5-carboxylic acid

仕様と純度

Moligand™, ≥98%

生化学的・生理学的メカニズム

VU661013 is a novel, potent, selective MCL1 inhibitor with a Ki of 97 ± 30 pM against human MCL-1 in TR-FRET assays. However, VU661013 shows no significant inhibition of BCL-xL or BCL-2, with Ki values > 40 μM or ≥ 0.73 μM, respectively. VU661013 can dest

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

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。

等級

Moligand™

アクションタイプ

INHIBITOR

純度

≥98%

名前と識別子

カノニカル・スマイル

CC1CN(C(=O)C2=C(C3=C(N12)C(=C(C=C3)Cl)C4=C(N(N=C4C)C)C)CCCOC5=CC(=C(C(=C5)C)Cl)C)C6=CN(C7=C6C=C(C=C7)C(=O)O)C

IUPAC Name

3-[(4R)-7-chloro-10-[3-(4-chloro-3,5-dimethylphenoxy)propyl]-4-methyl-1-oxo-6-(1,3,5-trimethylpyrazol-4-yl)-3,4-dihydropyrazino[1,2-a]indol-2-yl]-1-methylindole-5-carboxylic acid

InChIKey

BSAYHBZFNXDOIJ-JOCHJYFZSA-N

INCHI

1S/C39H39Cl2N5O4/c1-20-15-26(16-21(2)35(20)41)50-14-8-9-27-28-11-12-30(40)34(33-23(4)42-44(7)24(33)5)36(28)46-22(3)18-45(38(47)37(27)46)32-19-43(6)31-13-10-25(39(48)49)17-29(31)32/h10-13,15-17,19,22H,8-9,14,18H2,1-7H3,(H,48,49)/t22-/m1/s1

異性体SMILES

C[C@@H]1CN(C(=O)C2=C(C3=C(N12)C(=C(C=C3)Cl)C4=C(N(N=C4C)C)C)CCCOC5=CC(=C(C(=C5)C)Cl)C)C6=CN(C7=C6C=C(C=C7)C(=O)O)C

PubChem CID

134828256

分子量

712.66

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Indoles and derivatives
• Subclass: Indolecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolecarboxylic acids
• Alternative Parents: N-alkylindoles 3-alkylindoles m-Xylenes Phenoxy compounds Phenol ethers 2-heteroaryl carboxamides Chlorobenzenes Alkyl aryl ethers N-methylpyrroles Aryl chlorides Tertiary carboxylic acid amides Pyrazoles Heteroaromatic compounds Lactams Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolecarboxylic acid - N-alkylindole - 3-alkylindole - Indole - 2-heteroaryl carboxamide - Phenoxy compound - M-xylene - Xylene - Phenol ether - Halobenzene - Chlorobenzene - Alkyl aryl ether - Benzenoid - Substituted pyrrole - N-methylpyrrole - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrole - Pyrazole - Azole - Lactam - Carboxamide group - Azacycle - Monocarboxylic acid or derivatives - Ether - Carboxylic acid - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as indolecarboxylic acids. These are compounds containing a carboxylic acid group 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

関連ターゲット（人間）

MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (6 Activities)

Discover Target: MCL1

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

BCL2 Tclin Apoptosis regulator Bcl-2 (1 Activities)

Discover Target: BCL2

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

BT-20 (503 Activities)

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

K562 (73714 Activities)

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

BCL2L1 Tchem Apoptosis regulator Bcl-X (2604 Activities)

Discover Target: BCL2L1

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

BCL2 Tclin Apoptosis regulator Bcl-2 (3787 Activities)

Discover Target: BCL2

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

MV4-11 (7307 Activities)

Explore this target

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

MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (3820 Activities)

Discover Target: MCL1

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

HCC1187 (146 Activities)

Explore this target

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

NCI-H929 (451 Activities)

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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

• 溶解度: Solubility (25°C) In vitro DMSO: 100 mg/mL (140.31 mM); Water: Insoluble; Ethanol: Insoluble
• 分子量: 712.700 g/mol
• XLogP3: 8.100
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 8
• Exact Mass: 711.238 Da
• Monoisotopic Mass: 711.238 Da
• Topological Polar Surface Area: 94.500 Ų
• Heavy Atom Count: 50
• Formal Charge: 0
• Complexity: 1230.000
• 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