RG3039 - ≥96% , CAS No.1005504-62-0

CAS: 1005504-62-0 Cat. No.: R412156 Formule: C₂₁H₂₃Cl₂N₅O Poids moléculaire: 432.35 PubChem CID: 53258905

QUALITÉ & PURETÉ ≥96%

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 2-8°C

Shipped In

Wet ice

Vue d’ensemble

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)

Spécifications

Synonymes

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

Spécifications et pureté

≥96%

Mécanismes biochimiques et physiologiques

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.RG3039 is a brain-penetrant and potent inhibitor against the sc

Conditions de stockage de stockage

Store at 2-8°C

Expédié en

Wet ice

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥96%

Propriétés du produit

ALogP

4.539

Nombre de HBD

2

Liaison rotative

5

Noms et identifiants

Pubchem Sid

504771128

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504771128

Sourires canoniques

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)

Isomères SMILES

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

PubChem CID

53258905

Poids moléculaire

432.35

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: 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

Cibles associées (humaines)

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

Cibles associées (non humaines)

rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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

Mécanismes d'action

Propriétés chimiques et physiques

• Solubilité: Solubility (25°C) In vitro DMSO: 3 mg/mL (6.93 mM); Water: Insoluble; Ethanol: Insoluble
• DMSO (mg/mL) Solubilité maximale: 3
• DMSO (mM) Solubilité maximale: 6.93882271307968
• Eau (mg/mL) Solubilité maximale: ＜1
• Poids moléculaire: 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