Sabutoclax - Moligand™, 10mM in DMSO , CAS No.1228108-65-3

CAS: 1228108-65-3 Cat. No.: S420984 Summenformel: C₄₂H₄₀N₂O₈ Molekulargewicht: 700.78

GRADE & PURITY Moligand™, 10mM in DMSO

Synonyms

39Y89ZRK34 | 1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-N5,N5'-bis((R)-2-phenylpropyl)-[2,2'-binaphthalene]-5,5'-dicarboxamide | HY-15191 | UNII-39Y89ZRK34 | BDBM50316672 | (1R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-N5,N5'-bis[(2R)-2-phenylpropyl]-[2,2'-

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Übersicht

Shipped at 4°C. Store at -20°C. Store under desiccating conditions.

Specifications

Synonyme

39Y89ZRK34 | 1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-N5,N5'-bis((R)-2-phenylpropyl)-[2,2'-binaphthalene]-5,5'-dicarboxamide | HY-15191 | UNII-39Y89ZRK34 | BDBM50316672 | (1R)-1,1',6,6',7,7'-Hexahydroxy-3,3'-dimethyl-N5,N5'-bis[(2R)-2-phenylpropyl]-[2,2'-

Spezifikationen & Reinheit

Moligand™, 10mM in DMSO

Biochemische und physiologische Mechanismen

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

Storage

Store at -80°C

Verschickt in

Dry ice packs + Cold packs

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

Note

Moligand™

Namen und Kennungen

Pubchem Sid

528767243

Kanonisches Lächeln

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

Isomere 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

Alternative CAS-Nummer

1228108-65-3

MeSH-Eintrag

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

Molekulargewicht

700.78

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Klasse: 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
• Beschreibung: 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

Zugehörige Ziele (menschlich)

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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Mus musculus (284745 Activities)

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MEF (1005 Activities)

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Plasma (328 Activities)

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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