Sabutoclax - Moligand™, ≥96% , CAS No.1228108-65-3

CAS: 1228108-65-3 Cat. No.: S276234 Formula: C₄₂H₄₀N₂O₈ Peso molecolare: 700.78

GRADE & PURITY Moligand™, ≥96%

Synonyms

1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-N5,N5'-bis((R)-2-phenylpropyl)-[2,2'-binaphthalene]-5,5'-dicarboxamide | BI-97C1 | (1R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-N5,N5'-bis((2R)-2-phenylpropyl)-[2,2'-binaphthalene]-5,5'-dicarboxamide

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Panoramica

Sabutoclax is a potent and effective Bcl-2 Family (Bcl-2, Bcl-XL, Mcl-1, Bfl-1) inhibitor with IC50s of 0.32 μM, 0.31 μM, 0.20 μM, and 0.62 μM, respectively. Sabutoclax increases Bax, Bim, PUMA and survivin expression.

Specifications

Sinonimi

1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-N5,N5'-bis((R)-2-phenylpropyl)-[2,2'-binaphthalene]-5,5'-dicarboxamide | BI-97C1 | (1R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-N5,N5'-bis((2R)-2-phenylpropyl)-[2,2'-binaphthalene]-5,5'-dicarboxamide

Specifiche e purezza

Moligand™, ≥96%

Meccanismi biochimici e fisiologici

A pan-Bcl-2 inhibitor, including Bcl-X L , Bcl-2, Mcl-1 and Bfl-1 (IC 50 values are\xa00.31 μM, 0.32 μM, 0.20 μM and 0.62 μM respectively). Potently inhibits cell growth of human prostate cancer, lung cancer, and lymphoma cell lines (EC 50 values are 0.13

Condizioni di conservazione di stoccaggio

Store at -20°C,Desiccated

Spedito in

Ice chest + Ice pads

Questo prodotto richiede spedizione a catena fredda. I servizi di terra e altri servizi economici non sono disponibili.

Grado

Moligand™

Nota

Wherever possible, you should prepare and use solutions on the same day. However, if you need to make up stock solutions in advance, we recommend that you store the solution as aliquots in tightly sealed vials at -20°C. Generally, these will be useable for up to one month. Before use, and prior to opening the vial we recommend that you allow your product to equilibrate to room temperature for at least 1 hour. Need more advice on solubility, usage and handling? Please visit our frequently asked questions (FAQ) page for more details.

Purezza

≥96%

Nomi e identificatori

Pubchem Sid

528767244

Sorrisi canonici

CC1=CC2=C(C(=C(C=C2C(=C1C3=C(C4=CC(=C(C(=C4C=C3C)C(=O)NC[C@H](C)C5=CC=CC=C5)O)O)O)O)O)O)C(=O)NC[C@H](C)C6=CC=CC=C6

IUPAC Name

2,3,5-trihydroxy-7-methyl-N-[(2R)-2-phenylpropyl]-6-[1,6,7-trihydroxy-3-methyl-5-[[(2R)-2-phenylpropyl]carbamoyl]naphthalen-2-yl]naphthalene-1-carboxamide

InChIKey

RAYNZUHYMMLQQA-ZEQRLZLVSA-N

INCHI

1S/C42H40N2O8/c1-21-15-27-29(17-31(45)39(49)35(27)41(51)43-19-23(3)25-11-7-5-8-12-25)37(47)33(21)34-22(2)16-28-30(38(34)48)18-32(46)40(50)36(28)42(52)44-20-24(4)26-13-9-6-10-14-26/h5-18,23-24,45-50H,19-20H2,1-4H3,(H,43,51)(H,44,52)/t23-,24-/m0/s1

Isomeri SMILES

CC1=CC2=C(C(=C(C=C2C(=C1C3=C(C4=CC(=C(C(=C4C=C3C)C(=O)NC[C@H](C)C5=CC=CC=C5)O)O)O)O)O)O)C(=O)NC[C@H](C)C6=CC=CC=C6

CAS alternativo

1228108-65-3

Termini MeSH

1,1',6,6',7,7'-hexahydroxy-3,3'-dimethyl-N5-(2-phenylpropyl)-N5'-(2-phenylpropyl)-2,2'-binaphthyl-5,5'-dicarboxamide;BI 97C1;BI-97C1;Sabutoclax

Peso molecolare

700.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Naphthalenes
      • Subclass Naphthalenecarboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Naphthalenes
• Subclass: Naphthalenecarboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Naphthalenecarboxamides
• Alternative Parents: Naphthols and derivatives Salicylic acid and derivatives 1-hydroxy-4-unsubstituted benzenoids 1-hydroxy-2-unsubstituted benzenoids Vinylogous acids Secondary carboxylic acid amides Polyols Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic homopolycyclic compounds
• Substituents: 1-naphthalenecarboxamide - 2-naphthol - 1-naphthol - Salicylic acid or derivatives - 1-hydroxy-2-unsubstituted benzenoid - 1-hydroxy-4-unsubstituted benzenoid - Monocyclic benzene moiety - Vinylogous acid - Secondary carboxylic acid amide - Carboxamide group - Polyol - Carboxylic acid derivative - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organic nitrogen compound - Organic oxygen compound - Aromatic homopolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as naphthalenecarboxamides. These are compounds containing a naphthalene moiety, which bears a carboxylic acid amide group at one or more positions. Naphthalene is a bicyclic compound that is made up of two fused benzene rings.
• 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

Obiettivi associati (umani)

MCL1 Tchem Induced myeloid leukemia cell differentiation protein Mcl-1 (2 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)

BCL2L1 Tchem Bcl-2-like protein 1 (3 Activities)

Discover Target: BCL2L1

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

BCL2A1 Tchem Bcl-2-related protein A1 (2 Activities)

Discover Target: BCL2A1

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

PC-3 (62116 Activities)

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

NCI-H460 (60772 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

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

Liver microsomes (16955 Activities)

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

Obiettivi associati (non umani)

Mus musculus (284745 Activities)

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

MEF (1005 Activities)

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

Plasma (328 Activities)

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

Meccanismi d'azione

Proprietà chimiche e fisiche

• Solubilità: Soluble in DMSO to 100 mM and in ethanol to 50 mM (with warming)
• Peso molecolare: 700.800 g/mol
• XLogP3: 8.900
• Hydrogen Bond Donor Count: 8
• Hydrogen Bond Acceptor Count: 8
• Rotatable Bond Count: 9
• Exact Mass: 700.278 Da
• Monoisotopic Mass: 700.278 Da
• Topological Polar Surface Area: 180.000 Ų
• Heavy Atom Count: 52
• Formal Charge: 0
• Complexity: 1100.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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