RG3039 - 2mM in DMSO , CAS No.1005504-62-0

CAS: 1005504-62-0 Cat. No.: R420285 Formula: C₂₁H₂₃Cl₂N₅O Molecular Weight: 432.35 PubChem CID: 53258905

GRADE & PURITY 2mM in DMSO

Synonyms

AKOS025396466 | RG3039(PF-06687859) | HY-102020 | 1005504-62-0 | 2,4-Quinazolinediamine, 5-[[1-[(2,6-dichlorophenyl)methyl]-4-piperidinyl]methoxy]- | 5-((1-(2,6-dichlorobenzyl)piperidin-4-yl)methoxy)quinazoline-2,4-diamine | PF-06687859 | Q27282418 | F816

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

Overview

Information

RG3039 RG3039 (PF-06687859, PF 6687859, Quinazoline 495) is an orally bioavailable and brain-penetrant inhibitor of the mRNA decapping enzyme DcpS with IC50 of 4.2 nM and IC90 of 40 nM, respectively.

Targets

DcpS (Cell-free assay); DcpS (Cell-free assay) 4.2 nM; 40 nM(IC90)

Specifications

Synonyms

AKOS025396466 | RG3039(PF-06687859) | HY-102020 | 1005504-62-0 | 2,4-Quinazolinediamine, 5-[[1-[(2,6-dichlorophenyl)methyl]-4-piperidinyl]methoxy]- | 5-((1-(2,6-dichlorobenzyl)piperidin-4-yl)methoxy)quinazoline-2,4-diamine | PF-06687859 | Q27282418 | F816

Specifications & Purity

2mM in DMSO

Biochemical and Physiological Mechanisms

RG3039 (PF-06687859, PF 6687859, Quinazoline 495) is an orally bioavailable and brain-penetrant inhibitor of the mRNA decapping enzyme DcpS with IC50 of 4.2 nM and IC90 of 40 nM, respectively.

Storage

Store at -80°C

Shipped In

Dry ice packs + Cold packs

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

Product Properties

ALogP

4.539

HBD Count

2

Rotatable Bond

5

Names and Identifiers

Pubchem Sid

528766870

Canonical Smiles

C1CN(CCC1COC2=CC=CC3=C2C(=NC(=N3)N)N)CC4=C(C=CC=C4Cl)Cl

IUPAC Name

5-[[1-[(2,6-dichlorophenyl)methyl]piperidin-4-yl]methoxy]quinazoline-2,4-diamine

InChIKey

MNLHFGXIUJNDAF-UHFFFAOYSA-N

INCHI

1S/C21H23Cl2N5O/c22-15-3-1-4-16(23)14(15)11-28-9-7-13(8-10-28)12-29-18-6-2-5-17-19(18)20(24)27-21(25)26-17/h1-6,13H,7-12H2,(H4,24,25,26,27)

Isomeric SMILES

C1CN(CCC1COC2=CC=CC3=C2C(=NC(=N3)N)N)CC4=C(C=CC=C4Cl)Cl

PubChem CID

53258905

Molecular Weight

432.35

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Piperidines
      • Subclass Benzylpiperidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Piperidines
• Subclass: Benzylpiperidines
• Intermediate Tree Nodes: Not available
• Direct Parent: N-benzylpiperidines
• Alternative Parents: Quinazolinamines Phenylmethylamines Phenol ethers Dichlorobenzenes Benzylamines Alkyl aryl ethers Aminopyrimidines and derivatives Aralkylamines Imidolactams Aryl chlorides Heteroaromatic compounds Trialkylamines Azacyclic compounds Hydrocarbon derivatives Organochlorides Organopnictogen compounds Primary amines
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-benzylpiperidine - Quinazolinamine - Diazanaphthalene - Quinazoline - Benzylamine - 1,3-dichlorobenzene - Phenol ether - Phenylmethylamine - Alkyl aryl ether - Aminopyrimidine - Chlorobenzene - Halobenzene - Aralkylamine - Pyrimidine - Imidolactam - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Heteroaromatic compound - Tertiary aliphatic amine - Tertiary amine - Azacycle - Ether - Primary amine - Organic oxygen compound - Amine - Organic nitrogen compound - Organopnictogen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-benzylpiperidines. These are heterocyclic Compounds containing a piperidine ring conjugated to a benzyl group through one nitrogen ring 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)

DCPS Tchem m7GpppX diphosphatase (1 Activities)

Discover Target: DCPS

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

HepG2 (196354 Activities)

Explore this target

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

Liver (3974 Activities)

Explore this target

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

DCPS Tchem Scavenger mRNA-decapping enzyme DcpS (115 Activities)

Discover Target: DCPS

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

Associated Targets(non-human)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mechanisms of Action

Chemical and Physical Properties

• DMSO(mg / mL) Max Solubility: 3
• DMSO(mM) Max Solubility: 6.93882271307968
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 432.300 g/mol
• XLogP3: 4.300
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 5
• Exact Mass: 431.128 Da
• Monoisotopic Mass: 431.128 Da
• Topological Polar Surface Area: 90.300 Ų
• Heavy Atom Count: 29
• Formal Charge: 0
• Complexity: 511.000
• 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