PGP 4008 - ≥93% , CAS No.365565-02-2

CAS: 365565-02-2 Cat. No.: P276113 Molecular Weight: 393.49 PubChem CID: 9821937

GRADE & PURITY ≥93%

Synonyms

M7JJR8HX5D | N-(1-Benzyl-2,3-dihydro-1H-pyrrolo[2,3-b]quinolin-4-yl)-2-phenylacetamide | SCHEMBL6783544 | HY-119823 | MS-26599 | Benzeneacetamide, N-(2,3-dihydro-1-(phenylmethyl)-1H-pyrrolo(2,3-b)quinolin-4-yl)- | CID 9821937 | PGP-4008 | UNII-M7JJR8HX5D

Storage

Store at -20°C,Desiccated

Shipped In

Ice chest + Ice pads

Overview

Store at -20°C. Store under desiccating conditions. The product can be stored for up to 12 months.

Specifications

Synonyms

M7JJR8HX5D | N-(1-Benzyl-2, 3-dihydro-1H-pyrrolo[2, 3-b]quinolin-4-yl)-2-phenylacetamide | SCHEMBL6783544 | HY-119823 | MS-26599 | Benzeneacetamide, N-(2, 3-dihydro-1-(phenylmethyl)-1H-pyrrolo(2, 3-b)quinolin-4-yl)- | CID 9821937 | PGP-4008 | UNII-M7JJR8HX5D

Specifications & Purity

≥93%

Biochemical and Physiological Mechanisms

Selective P-glycoprotein inhibitor. Reverses Pgp mediated drug resistance in NCI/ADR cells. Shows synergistic effects with doxorubicin in vivo.

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

INHIBITOR

Note

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.

Purity

≥93%

Names and Identifiers

• Canonical Smiles: C1CN(C2=NC3=CC=CC=C3C(=C21)NC(=O)CC4=CC=CC=C4)CC5=CC=CC=C5
• IUPAC Name: N-(1-benzyl-2,3-dihydropyrrolo[2,3-b]quinolin-4-yl)-2-phenylacetamide
• InChIKey: HVIAKQBMYMKWII-UHFFFAOYSA-N
• INCHI: 1S/C26H23N3O/c30-24(17-19-9-3-1-4-10-19)28-25-21-13-7-8-14-23(21)27-26-22(25)15-16-29(26)18-20-11-5-2-6-12-20/h1-14H,15-18H2,(H,27,28,30)
• Isomeric SMILES: C1CN(C2=NC3=CC=CC=C3C(=C21)NC(=O)CC4=CC=CC=C4)CC5=CC=CC=C5
• PubChem CID: 9821937
• Molecular Weight: 393.49

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Class Benzene and substituted derivatives
      • Subclass Benzylamines

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Class: Benzene and substituted derivatives
• Subclass: Benzylamines
• Intermediate Tree Nodes: Not available
• Direct Parent: 2-benzylaminopyridines
• Alternative Parents: Pyrroloquinolines Aminoquinolines and derivatives Phenylacetamides N-arylamides Dialkylarylamines Pyridines and derivatives Imidolactams Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 2-benzylaminopyridine - Pyrroloquinoline - Aminoquinoline - Phenylacetamide - Quinoline - Dialkylarylamine - N-arylamide - Pyridine - Imidolactam - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Organopnictogen compound - Organic oxygen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as 2-benzylaminopyridines. These are aromatic compounds containing pyridine ring substituted at the 2-position by a benzylamine group.
• 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)

MCF7 (126967 Activities)

Explore this target

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

MCF7-VP (29 Activities)

Explore this target

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

T-24 (2342 Activities)

Explore this target

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

Associated Targets(non-human)

Abcb1b P-glycoprotein 1 (174 Activities)

Discover Target: Abcb1b

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

Mus musculus (284745 Activities)

Explore this target

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

P388/ADR (1216 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: Soluble in ethanol to 5 mM and in DMSO to 50 mM
• Molecular Weight: 393.500 g/mol
• XLogP3: 4.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 5
• Exact Mass: 393.184 Da
• Monoisotopic Mass: 393.184 Da
• Topological Polar Surface Area: 45.200 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 569.000
• 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