S63845 - ≥99% , CAS No.1799633-27-4

CAS: 1799633-27-4 Cat. No.: S413995 Summenformel: C₃₉H₃₇ClF₄N₆O₆S Molekulargewicht: 829.26 PubChem CID: 122197581

GRADE & PURITY ≥99%

Synonyms

Benzenepropanoic acid,α-​[[(5S)​-​5-​[3-​chloro-​2-​methyl-​4-​[2-​(4-​methyl-​1-​piperazinyl)​ethoxy]​phenyl]​-​6-​(5-​fluoro-​2-​furanyl)​thieno[2,​3-​d]​pyrimidin-​4-​yl]​oxy]​-​2-​[[1-​(2,​2,​2-​trifluoroethyl)​-​1H-​pyrazol-​5-​yl]​methoxy]​-​,(αR)

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

Information

S63845 S63845 is a new, selective MCL-1 inhibitor with the Kd value of 0.19 nM and has no discernible binding to the other BCL-2 members, BCL-2 or BCL-XL.

Targets

human MCL-1 0.19 nM(Kd)

In vitro

S63845 induces death of cancer cell lines with known reliance on MCL-1, displaying classical hallmarks of apoptosis that are dependent on caspases and BAX/BAK-mediated mitochondrial outer membrane permeabilisation. It has a 6 fold higher affinity for human MCL-1 over mouse MCL-1. S63845 is effective against haematological cancer-derived cell lines in vitro and in vivo and also AML samples, but does not readily kill normal human haematopoietic progenitor cells.

In vivo

S63845 shows potent anti-tumour activity with an acceptable safety margin as a single agent in several cancers. S63845 is well tolerated by the mice with no significant weight loss observed. Some of solid tumour models shows sensitivity to S63845 monotherapy, while many others are only killed when treated with a combination of S63845 and inhibitors of oncogenic kinases.

Cell Research(from reference)

Cell lines：HeLa cells 

Concentrations：0.1, 0.3, 1, 3 μM 

Incubation Time：4 h 

Specifications

Synonyme

Benzenepropanoic acid,α-​[[(5S)​-​5-​[3-​chloro-​2-​methyl-​4-​[2-​(4-​methyl-​1-​piperazinyl)​ethoxy]​phenyl]​-​6-​(5-​fluoro-​2-​furanyl)​thieno[2,​3-​d]​pyrimidin-​4-​yl]​oxy]​-​2-​[[1-​(2,​2,​2-​trifluoroethyl)​-​1H-​pyrazol-​5-​yl]​methoxy]​-​,(αR)

Spezifikationen & Reinheit

≥99%

Biochemische und physiologische Mechanismen

S63845 is a new, selective MCL-1 inhibitor with the Kd value of 0.19 nM and has no discernible binding to the other BCL-2 members, BCL-2 or BCL-XL.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Reinheit

≥99%

Namen und Kennungen

• Kanonisches Lächeln: CC1=C(C=CC(=C1Cl)OCCN2CCN(CC2)C)C3=C(SC4=NC=NC(=C34)OC(CC5=CC=CC=C5OCC6=CC=NN6CC(F)(F)F)C(=O)O)C7=CC=C(O7)F
• IUPAC Name: (2R)-2-[5-[3-chloro-2-methyl-4-[2-(4-methylpiperazin-1-yl)ethoxy]phenyl]-6-(5-fluorofuran-2-yl)thieno[2,3-d]pyrimidin-4-yl]oxy-3-[2-[[2-(2,2,2-trifluoroethyl)pyrazol-3-yl]methoxy]phenyl]propanoic acid
• InChIKey: ZFBHXVOCZBPADE-SSEXGKCCSA-N
• INCHI: 1S/C39H37ClF4N6O6S/c1-23-26(7-8-28(34(23)40)53-18-17-49-15-13-48(2)14-16-49)32-33-36(45-22-46-37(33)57-35(32)29-9-10-31(41)55-29)56-30(38(51)52)19-24-5-3-4-6-27(24)54-20-25-11-12-47-50(25)21-39(42,43)44/h3-12,22,30H,13-21H2,1-2H3,(H,51,52)/t30-/m1/s1
• Isomere SMILES: CC1=C(C=CC(=C1Cl)OCCN2CCN(CC2)C)C3=C(SC4=NC=NC(=C34)O[C@H](CC5=CC=CC=C5OCC6=CC=NN6CC(F)(F)F)C(=O)O)C7=CC=C(O7)F
• PubChem CID: 122197581
• Molekulargewicht: 829.26

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Klasse Phenylpropanoic acids

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Klasse: Phenylpropanoic acids
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Phenylpropanoic acids
• Alternative Parents: Thienopyrimidines Phenoxy compounds Phenol ethers Toluenes N-methylpiperazines Chlorobenzenes Alkyl aryl ethers Pyrimidines and pyrimidine derivatives Aryl fluorides Aryl chlorides Thiophenes Pyrazoles Heteroaromatic compounds Furans Trialkylamines Amino acids Oxacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Azacyclic compounds Organopnictogen compounds Organofluorides Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 3-phenylpropanoic-acid - Thienopyrimidine - Phenoxy compound - Phenol ether - N-alkylpiperazine - N-methylpiperazine - Toluene - Halobenzene - Chlorobenzene - Alkyl aryl ether - Benzenoid - Pyrimidine - Piperazine - 1,4-diazinane - Monocyclic benzene moiety - Aryl halide - Aryl fluoride - Aryl chloride - Heteroaromatic compound - Thiophene - Pyrazole - Furan - Azole - Amino acid - Tertiary aliphatic amine - Tertiary amine - Amino acid or derivatives - Oxacycle - Azacycle - Organoheterocyclic compound - 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 - Organofluoride - Organochloride - Organohalogen compound - Carbonyl group - Amine - Alkyl halide - Alkyl fluoride - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as phenylpropanoic acids. These are compounds with a structure containing a benzene ring conjugated to a propanoic acid.
• 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

Zugehörige Ziele (menschlich)

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

Discover Target: MCL1

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

Leukemia cell (223 Activities)

Explore this target

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

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

NCI-H929 (451 Activities)

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

Zugehörige Ziele (nicht menschlich)

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solubility (25°C) In vitro DMSO: 100 mg/mL (120.58 mM); Ethanol: 100 mg/mL (120.58 mM); Water: ˂1 mg/mL
• Molekulargewicht: 829.300 g/mol
• XLogP3: 5.700
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 16
• Rotatable Bond Count: 15
• Exact Mass: 828.212 Da
• Monoisotopic Mass: 828.212 Da
• Topological Polar Surface Area: 156.000 Ų
• Heavy Atom Count: 57
• Formal Charge: 0
• Complexity: 1300.000
• 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