bedaquiline - Moligand™, ≥97% , CAS No.843663-66-1

CAS: 843663-66-1 Cat. No.: B177578 Peso molecular: 555.516 Número EC: 831-215-5

GRADE & PURITY Moligand™, ≥97%

Synonyms

(alphaR,betaS)-rel-Bedaquiline | NCGC00348215-04 | (1R,2S)-1-(6-BROMO-2-METHOXYQUINOLIN-3-YL)-4-(DIMETHYLAMINO)-2-(NAPHTHALEN-1-YL)-1- PHENYLBUTAN-2-OL | cis-1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol | D09

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

​Bedaquiline (R207910) is an anti-tuberculosis drug which selectively inhibit the mycobacterial energy metabolism i.e. ATP synthesis and found to be effective against all states of Mycobacterium tuberculosis.

Specifications

Sinónimos

(alphaR, betaS)-rel-Bedaquiline | NCGC00348215-04 | (1R, 2S)-1-(6-BROMO-2-METHOXYQUINOLIN-3-YL)-4-(DIMETHYLAMINO)-2-(NAPHTHALEN-1-YL)-1- PHENYLBUTAN-2-OL | cis-1-(6-Bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-(naphthalen-1-yl)-1-phenylbutan-2-ol | D09

Especificaciones y pureza

Moligand™, ≥97%

Condiciones de almacenamiento de almacenamiento

Protected from light, Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Grado

Moligand™

Pureza

≥97%

Nombres e identificadores

• Pubchem Sid: 504763814
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504763814
• Sonrisas canónicas: CN(C)CCC(C1=CC=CC2=CC=CC=C21)(C(C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O
• IUPAC Name: (1R,2S)-1-(6-bromo-2-methoxyquinolin-3-yl)-4-(dimethylamino)-2-naphthalen-1-yl-1-phenylbutan-2-ol
• InChIKey: QUIJNHUBAXPXFS-XLJNKUFUSA-N
• INCHI: 1S/C32H31BrN2O2/c1-35(2)19-18-32(36,28-15-9-13-22-10-7-8-14-26(22)28)30(23-11-5-4-6-12-23)27-21-24-20-25(33)16-17-29(24)34-31(27)37-3/h4-17,20-21,30,36H,18-19H2,1-3H3/t30-,32-/m1/s1
• Isómeros SMILES: CN(C)CC[C@@](C1=CC=CC2=CC=CC=C21)([C@H](C3=CC=CC=C3)C4=C(N=C5C=CC(=CC5=C4)Br)OC)O
• Peso molecular: 555.516
• Reaxy-Rn: 12233545
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=12233545&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Clase Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Clase: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Quinolones and derivatives Haloquinolines Phenylbutylamines Naphthalenes Alkyl aryl ethers Aralkylamines Aryl bromides Pyridines and derivatives Heteroaromatic compounds 1,3-aminoalcohols Tertiary alcohols Trialkylamines Azacyclic compounds Hydrocarbon derivatives Aromatic alcohols Organopnictogen compounds Organobromides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Stilbene - Quinolone - Haloquinoline - Phenylbutylamine - Quinoline - Naphthalene - Alkyl aryl ether - Aralkylamine - Pyridine - Aryl bromide - Aryl halide - Benzenoid - Monocyclic benzene moiety - Heteroaromatic compound - 1,3-aminoalcohol - Tertiary alcohol - Tertiary amine - Tertiary aliphatic amine - Azacycle - Ether - Organoheterocyclic compound - Organobromide - Organohalogen compound - Organic oxygen compound - Alcohol - Organic nitrogen compound - Hydrocarbon derivative - Organopnictogen compound - Amine - Organonitrogen compound - Organooxygen compound - Aromatic alcohol - Aromatic heteropolycyclic compound
• Descripción: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• External Descriptors: tertiary alcohol - organobromine compound - tertiary amino compound - aromatic ether - quinolines - naphthalenes

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

Objetivos asociados (humanos)

KCNH2 Tclin Potassium voltage-gated channel subfamily H member 2 (7 Activities)

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

F2 Tclin Thrombin (11687 Activities)

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ESR1 Tclin Estrogen receptor alpha (17718 Activities)

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PGR Tclin Progesterone receptor (8562 Activities)

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ADRB2 Tclin Beta-2 adrenergic receptor (11824 Activities)

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

CHRM2 Tclin Muscarinic acetylcholine receptor M2 (10671 Activities)

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

HTR1A Tclin Serotonin 1a (5-HT1a) receptor (14969 Activities)

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

ADRA2A Tclin Alpha-2a adrenergic receptor (9450 Activities)

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AR Tclin Androgen Receptor (11781 Activities)

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CHRM1 Tclin Muscarinic acetylcholine receptor M1 (12690 Activities)

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DRD2 Tclin Dopamine D2 receptor (23596 Activities)

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GABRA1 Tclin GABA receptor alpha-1 subunit (399 Activities)

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

MAOA Tclin Monoamine oxidase A (11911 Activities)

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DRD1 Tclin Dopamine D1 receptor (9720 Activities)

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ACHE Tclin Acetylcholinesterase (18204 Activities)

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PTGS1 Tclin Cyclooxygenase-1 (9233 Activities)

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SLC6A2 Tclin Norepinephrine transporter (10102 Activities)

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HTR2A Tclin Serotonin 2a (5-HT2a) receptor (14758 Activities)

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

ADORA1 Tclin Adenosine A1 receptor (17603 Activities)

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SLC6A4 Tclin Serotonin transporter (12625 Activities)

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ADRA1A Tclin Alpha-1a adrenergic receptor (8359 Activities)

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HRH1 Tclin Histamine H1 receptor (7573 Activities)

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OPRM1 Tclin Mu opioid receptor (19785 Activities)

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DRD3 Tclin Dopamine D3 receptor (14368 Activities)

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SLC6A3 Tclin Dopamine transporter (10535 Activities)

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KCNH2 Tclin HERG (29587 Activities)

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PDE3A Tclin Phosphodiesterase 3A (3309 Activities)

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SLC29A1 Tclin Equilibrative nucleoside transporter 1 (1711 Activities)

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ADRA2C Tclin Alpha-2c adrenergic receptor (4876 Activities)

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HTR2B Tclin Serotonin 2b (5-HT2b) receptor (10323 Activities)

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TBXA2R Tclin Thromboxane A2 receptor (5717 Activities)

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ADORA2A Tclin Adenosine A2a receptor (16305 Activities)

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PDE4A Tclin Phosphodiesterase 4A (1943 Activities)

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ADORA3 Tchem Adenosine A3 receptor (15931 Activities)

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HRH3 Tclin Histamine H3 receptor (10389 Activities)

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CHRNA4 Tclin Neuronal acetylcholine receptor protein alpha-4 subunit (1265 Activities)

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MC3R Tchem Melanocortin receptor 3 (5659 Activities)

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CYP2D6 Tclin Cytochrome P450 2D6 (33882 Activities)

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NR1I2 Tchem Pregnane X receptor (6667 Activities)

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CYP1A2 Tchem Cytochrome P450 1A2 (26471 Activities)

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CYP2C9 Tchem Cytochrome P450 2C9 (32119 Activities)

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CYP2C19 Tchem Cytochrome P450 2C19 (29246 Activities)

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CYP3A4 Tclin Cytochrome P450 3A4 (53859 Activities)

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Homo sapiens (32628 Activities)

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MRC5 (9203 Activities)

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HEK293 (82097 Activities)

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HeLa (62764 Activities)

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FECH Tchem Ferrochelatase, mitochondrial (678 Activities)

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HMBS Tbio Porphobilinogen deaminase (404 Activities)

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Objetivos asociados (no humanos)

Pde4d Phosphodiesterase 4D (4 Activities)

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

Hdac6 Histone deacetylase 6 (222 Activities)

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Pseudomonas aeruginosa (123386 Activities)

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Klebsiella pneumoniae (43867 Activities)

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Staphylococcus aureus (210822 Activities)

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Acinetobacter baumannii (41033 Activities)

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Escherichia coli (133304 Activities)

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Mycobacterium avium (4587 Activities)

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Mycolicibacterium fortuitum (1335 Activities)

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Mycobacterium kansasii (6484 Activities)

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Mycolicibacterium phlei (631 Activities)

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Mycobacterium tuberculosis (203094 Activities)

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Mycobacterium gordonae (69 Activities)

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Mycobacterium simiae (3 Activities)

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Mycobacterium tuberculosis variant bovis (1746 Activities)

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Mycobacterium intracellulare (1532 Activities)

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Mycolicibacterium smegmatis (8003 Activities)

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Mycobacteroides chelonae (540 Activities)

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Mycobacterium malmoense (3 Activities)

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Mycobacterium scrofulaceum (69 Activities)

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Mycobacterium xenopi (84 Activities)

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Cryptococcus neoformans (21258 Activities)

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Candida albicans (78123 Activities)

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Mus musculus (284745 Activities)

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Rattus norvegicus (775804 Activities)

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RAW264.7 (28094 Activities)

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Vero (26788 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

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Mycobacterium avium complex sp. (178 Activities)

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Mycobacterium conspicuum (1 Activities)

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Mycolicibacter hiberniae (1 Activities)

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Mycobacterium interjectum (1 Activities)

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Mycolicibacterium mageritense (11 Activities)

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Mycolicibacterium novocastrense (1 Activities)

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Mycobacterium shimoidei (1 Activities)

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Mycobacterium szulgai (16 Activities)

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Mycolicibacter terrae (137 Activities)

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Mycolicibacterium vaccae (371 Activities)

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atpE Putative uncharacterized protein atpE (5 Activities)

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atpG ATP synthase (21 Activities)

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Mycobacterium leprae (477 Activities)

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atpA ATP synthase subunit alpha (1 Activities)

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atpD ATP synthase subunit beta (1 Activities)

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atpE ATP synthase subunit c (1 Activities)

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dprE1 FAD-dependent decaprenylphosphoryl-beta-D-ribofuranose 2-oxidase (13 Activities)

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SARS-CoV-2 (38078 Activities)

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Mecanismos de acción

Propiedades químicas y físicas

• Sensibilidad: light sensitive
• Peso molecular: 555.500 g/mol
• XLogP3: 7.200
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 8
• Exact Mass: 554.157 Da
• Monoisotopic Mass: 554.157 Da
• Topological Polar Surface Area: 45.600 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 715.000
• 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

Referencias

1. Zhou Jiang, Erhu Xiong, Songlan Pan, Jianhua Chen, Huihuang Yi, Yinfeng Li, Yi Qing, Zhen Zou.  (2025)  Lung-targeted feedback regulation of mitochondrial ATP synthetic pathway for orthotopic tumors suppression.  Journal of Materials Chemistry B,      [PMID:40662262] [10.1039/D4TB02856B]