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

CAS: 2131184-57-9 Cat. No.: V414159 Formule: C₃₉H₃₉Cl₂N₅O₄ Poids moléculaire: 712.66 PubChem CID: 134828256

QUALITÉ & PURETÉ 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

Vue d’ensemble

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 

Spécifications

Synonymes

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

Spécifications et pureté

Moligand™, ≥98%

Mécanismes biochimiques et physiologiques

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

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Grade

Moligand™

Type d'action

INHIBITOR

Pureté

≥98%

Noms et identifiants

Sourires canoniques

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

Isomères 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

Poids moléculaire

712.66

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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
• Description: 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

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Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 100 mg/mL (140.31 mM); Water: Insoluble; Ethanol: Insoluble
• Poids moléculaire: 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