PBOX 6 - Moligand™,≥98% , CAS No.290814-68-5

CAS: 290814-68-5 Cat. No.: P648174 Molecular Weight: 396.44 PubChem CID: 9865511

GRADE & PURITY Moligand™, ≥98%

Synonyms

PBOX-6 | 7-[(N,N-dimethylcarbamoyl)oxy]-6-(naphth-1-yl)pyrrolo[2,1-d][1,5]benzoxazepine | MS-26682 | HY-U00446 | Carbamic acid, N,N-dimethyl-, 6-(1-naphthalenyl)pyrrolo(2,1-d)(1,5)benzoxazepin-7-yl ester | AKOS040742367 | PBOX 6 | pyrrolo-1,5-benzoxazepin

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

PBOX 6 is a pyrrolo-1,5-benzoxazepine (PBOX) compound with anticancer and antitumor activity that inhibits breast cancer cell growth in vitro and selectively induces apoptosis in leukemia cells via c-Jun NH2 terminal kinase-dependent phosphorylation and inactivation of Bcl-2 and Bcl-XL.

Specifications

Synonyms

PBOX-6 | 7-[(N, N-dimethylcarbamoyl)oxy]-6-(naphth-1-yl)pyrrolo[2, 1-d][1, 5]benzoxazepine | MS-26682 | HY-U00446 | Carbamic acid, N, N-dimethyl-, 6-(1-naphthalenyl)pyrrolo(2, 1-d)(1, 5)benzoxazepin-7-yl ester | AKOS040742367 | PBOX 6 | pyrrolo-1, 5-benzoxazepin

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

PBOX 6 is a pyrrolo-1, 5-benzoxazepine (PBOX) compound, acts as a microtubule -depolymerizing agent and an apoptotic agent.

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

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

Grade

Moligand™

Action Type

ACTIVATOR

Purity

≥98%

Names and Identifiers

• Canonical Smiles: CN(C)C(=O)OC1=C(OC2=CC=CC=C2N3C1=CC=C3)C4=CC=CC5=CC=CC=C54
• IUPAC Name: (6-naphthalen-1-ylpyrrolo[2,1-d][1,5]benzoxazepin-7-yl) N,N-dimethylcarbamate
• InChIKey: SOIZAFVNIXAZFQ-UHFFFAOYSA-N
• INCHI: 1S/C25H20N2O3/c1-26(2)25(28)30-24-21-14-8-16-27(21)20-13-5-6-15-22(20)29-23(24)19-12-7-10-17-9-3-4-11-18(17)19/h3-16H,1-2H3
• Isomeric SMILES: CN(C)C(=O)OC1=C(OC2=CC=CC=C2N3C1=CC=C3)C4=CC=CC5=CC=CC=C54
• PubChem CID: 9865511
• Molecular Weight: 396.44

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Benzoxazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Benzoxazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Benzoxazepines
• Alternative Parents: Naphthalenes Pyrroles Heteroaromatic compounds Enol esters Carbamate esters Oxacyclic compounds Azacyclic compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Benzoxazepine - Naphthalene - Benzenoid - Enol ester - Pyrrole - Carbamic acid ester - Heteroaromatic compound - Azacycle - Oxacycle - Organic oxide - Carbonyl group - Organic nitrogen compound - Organooxygen compound - Organonitrogen compound - Organic oxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as benzoxazepines. These are organic compounds containing a benzene fused to an oxazepine ring (a seven-membered ring with four carbon atoms, one oxygen atom, and a nitrogen 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)

Ca9-22 (362 Activities)

Explore this target

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 33.33 mg/mL (84.07 mM; Need ultrasonic)
• Sensitivity: light & Moisture sensitive
• Molecular Weight: 396.400 g/mol
• XLogP3: 4.800
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 396.147 Da
• Monoisotopic Mass: 396.147 Da
• Topological Polar Surface Area: 43.700 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 675.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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