Bax channel blocker - ≥96% , CAS No.335165-68-9

CAS: 335165-68-9 Cat. No.: B347262 Molecular Weight: 467.20 PubChem CID: 2729026

GRADE & PURITY ≥96%

Synonyms

J-019229 | NCGC00092317-01 | 3,6-DIBROMO-ALPHA-(1-PIPERAZINYLMETHYL)-9H-CARBAZOLE-9-ETHANOL DIHYDROCHLORIDE | 1-(3,6-dibromo-9H-carbazol-9-yl)-3-(piperazin-1-yl)propan-2-ol dihydrochloride | 1-(3,6-dibromo-9-carbazolyl)-3-(1-piperazinyl)-2-propanol | 3,6-

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Bax channel blocker is a potent inhibitor of Bax-mediated mitochondrial cytochrome C release (IC|50|= 0.52 μM). Suggested to inhibit Bax channel formation/activity.

Specifications

Synonyms

J-019229 | NCGC00092317-01 | 3, 6-DIBROMO-ALPHA-(1-PIPERAZINYLMETHYL)-9H-CARBAZOLE-9-ETHANOL DIHYDROCHLORIDE | 1-(3, 6-dibromo-9H-carbazol-9-yl)-3-(piperazin-1-yl)propan-2-ol dihydrochloride | 1-(3, 6-dibromo-9-carbazolyl)-3-(1-piperazinyl)-2-propanol | 3, 6-

Specifications & Purity

≥96%

Storage

Store at -20°C, Desiccated

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Action Type

MODULATOR

Purity

≥96%

Product Properties

• pKa: pKₐ: 9.14 (Predicted)

Names and Identifiers

• Pubchem Sid: 488192348
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/488192348
• Canonical Smiles: C1CN(CCN1)CC(CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)O.Cl.Cl
• IUPAC Name: 1-(3,6-dibromocarbazol-9-yl)-3-piperazin-1-ylpropan-2-ol;dihydrochloride
• InChIKey: HWFKCAFKXZFOQT-UHFFFAOYSA-N
• INCHI: 1S/C19H21Br2N3O.2ClH/c20-13-1-3-18-16(9-13)17-10-14(21)2-4-19(17)24(18)12-15(25)11-23-7-5-22-6-8-23;;/h1-4,9-10,15,22,25H,5-8,11-12H2;2*1H
• Isomeric SMILES: C1CN(CCN1)CC(CN2C3=C(C=C(C=C3)Br)C4=C2C=CC(=C4)Br)O.Cl.Cl
• PubChem CID: 2729026
• Molecular Weight: 467.20

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives
        • Level5 Brominated biphenyls
          • Level6 Polybrominated biphenyls

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Brominated biphenyls
• Direct Parent: Polybrominated biphenyls
• Alternative Parents: Carbazoles N-alkylindoles Indoles N-alkylpiperazines Substituted pyrroles Aryl bromides Heteroaromatic compounds Trialkylamines Secondary alcohols 1,2-aminoalcohols Azacyclic compounds Dialkylamines Hydrochlorides Organopnictogen compounds Organobromides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Polybrominated biphenyl - Carbazole - N-alkylindole - Indole - Indole or derivatives - N-alkylpiperazine - Aryl bromide - Aryl halide - 1,4-diazinane - Piperazine - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Secondary alcohol - Tertiary aliphatic amine - Tertiary amine - 1,2-aminoalcohol - Organoheterocyclic compound - Secondary amine - Secondary aliphatic amine - Azacycle - Alcohol - Organohalogen compound - Organobromide - Organonitrogen compound - Hydrocarbon derivative - Organooxygen compound - Organopnictogen compound - Organic oxygen compound - Organic nitrogen compound - Amine - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as polybrominated biphenyls. These are organic aromatic compounds containing a biphenyl moiety, which is substituted at two or more ring positions by a bromine atom.
• 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

Associated Targets(Human)

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Discover Target: GBA1

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

ALOX15B Tchem Arachidonate 15-lipoxygenase, type II (7244 Activities)

Discover Target: ALOX15B

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

ALOX15 Tchem Arachidonate 15-lipoxygenase (7108 Activities)

Discover Target: ALOX15

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

CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

Discover Target: CYP3A4

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

TP53 Tchem Cellular tumor antigen p53 (48468 Activities)

Discover Target: TP53

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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

lef Anthrax lethal factor (7585 Activities)

Discover Target: lef

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

Mapt Microtubule-associated protein tau (6 Activities)

Discover Target: Mapt

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

Rorc Nuclear receptor ROR-gamma (89407 Activities)

Discover Target: Rorc

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: Soluble in water (5 mM), and DMSO (100 mM).
• Refractive Index: n20D~1.71 (Predicted)
• Molecular Weight: 540.100 g/mol
• Hydrogen Bond Donor Count: 4
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 4
• Exact Mass: 538.956 Da
• Monoisotopic Mass: 536.958 Da
• Topological Polar Surface Area: 40.400 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 422.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 3

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