SGC707 - Moligand™, ≥97% , Allosteric modulator of protein arginine methyltransferase 3, CAS No.1687736-54-4, Allosteric modulator of protein arginine methyltransferase 3

CAS: 1687736-54-4 Cat. No.: S413846 Molecular Weight: 298.34 EC Number: 109-764-0 PubChem CID: 90642938

GRADE & PURITY Moligand™, ≥97%

Synonyms

Tubastatin A BASE | 1-(isoquinolin-6-yl)-3-(2-oxo-2-(pyrrolidin-1-yl)ethyl)urea

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

SGC707 SGC707 is a potent, selective and cell-active allosteric inhibitor of protein arginine methyltransferase 3 ( PRMT3 ) with IC50 and K d of 31 nM and 53 nM, respectively.

Targets

PRMT3 ; PRMT3 31 nM; 53 nM(Kd)

In vitro

In cells, SGC707 binds to PRMT3 and reduces PRMT3-dependent H4R3me2a. SGC707 also stabilizes PRMT3 in both HEK293 and A549 cells with EC50 values of 1.3 μM and 1.6 μM, respectively.

In vivo

In CD-1 male mice, SGC707 (30 mg/kg, i.p.) gives good plasma exposure over 6 h with the peak plasma level of 38000 nM, which suggests that SGC707 is suitable for animal studies.

Cell Research(from reference)

Cell lines：293, LnCap, U2O s, HFF, MCF-7, and MDA-MB-231 cells 

Concentrations：100 μM 

Incubation Time：72 h 

Specifications

Synonyms

Tubastatin A BASE | 1-(isoquinolin-6-yl)-3-(2-oxo-2-(pyrrolidin-1-yl)ethyl)urea

Specifications & Purity

Moligand™, ≥97%

Biochemical and Physiological Mechanisms

SGC707 is a potent, selective and cell-active allosteric inhibitor of protein arginine methyltransferase\u20053 (PRMT3) with IC50 and K_d of 31 nM and 53 nM, respectively.

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

ALLOSTERIC MODULATOR

Mechanism of action

Allosteric modulator of protein arginine methyltransferase 3

Purity

≥97%

Product Properties

• ALogP: 0.43
• HBD Count: 2
• Rotatable Bond: 3

Names and Identifiers

• Pubchem Sid: 504772616
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772616
• Canonical Smiles: C1CCN(C1)C(=O)CNC(=O)NC2=CC3=C(C=C2)C=NC=C3
• IUPAC Name: 1-isoquinolin-6-yl-3-(2-oxo-2-pyrrolidin-1-ylethyl)urea
• InChIKey: DMIDPTCQPIJYFE-UHFFFAOYSA-N
• INCHI: 1S/C16H18N4O2/c21-15(20-7-1-2-8-20)11-18-16(22)19-14-4-3-13-10-17-6-5-12(13)9-14/h3-6,9-10H,1-2,7-8,11H2,(H2,18,19,22)
• Isomeric SMILES: C1CCN(C1)C(=O)CNC(=O)NC2=CC3=C(C=C2)C=NC=C3
• PubChem CID: 90642938
• MeSH Entry Terms: SGC707
• Molecular Weight: 298.34

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organic acids and derivatives
    • Class Carboxylic acids and derivatives
      • Subclass Amino acids, peptides, and analogues
        • Level5 Amino acids and derivatives
          • Level6 Alpha amino acids and derivatives
            • Level7 N-carbamoyl-alpha amino acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organic acids and derivatives
• Class: Carboxylic acids and derivatives
• Subclass: Amino acids, peptides, and analogues
• Intermediate Tree Nodes: Amino acids and derivatives - Alpha amino acids and derivatives
• Direct Parent: N-carbamoyl-alpha amino acids and derivatives
• Alternative Parents: Alpha amino acid amides Isoquinolines and derivatives N-acylpyrrolidines Pyridines and derivatives Benzenoids Tertiary carboxylic acid amides Heteroaromatic compounds Ureas Azacyclic compounds Organopnictogen compounds Organonitrogen compounds Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: N-carbamoyl-alpha-amino acid or derivatives - Alpha-amino acid amide - Isoquinoline - N-acylpyrrolidine - Benzenoid - Pyridine - Heteroaromatic compound - Tertiary carboxylic acid amide - Pyrrolidine - Urea - Carbonic acid derivative - Carboxamide group - Azacycle - Organoheterocyclic compound - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Carbonyl group - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as n-carbamoyl-alpha amino acids and derivatives. These are compounds containing an alpha amino acid (or a derivative thereof) which bears an carbamoyl group at its terminal 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)

PRMT3 Tchem Protein arginine N-methyltransferase 3 (4 Activities)

Discover Target: PRMT3

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

ABL1 Tclin Tyrosine-protein kinase ABL (18331 Activities)

Discover Target: ABL1

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

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

Discover Target: HTR2B

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

GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)

Discover Target: GSK3B

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

CSNK1D Tchem Casein kinase I delta (4546 Activities)

Discover Target: CSNK1D

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

RPS6KA4 Tchem Ribosomal protein S6 kinase alpha 4 (2104 Activities)

Discover Target: RPS6KA4

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

PRKG2 Tchem cGMP-dependent protein kinase 2 (1612 Activities)

Discover Target: PRKG2

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

CDK2 Tchem Cyclin-dependent kinase 2 (9050 Activities)

Discover Target: CDK2

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

AOX1 Tchem Aldehyde oxidase (429 Activities)

Discover Target: AOX1

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

AURKA Tchem Serine/threonine-protein kinase Aurora-A (10240 Activities)

Discover Target: AURKA

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

U2OS (164939 Activities)

Explore this target

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

BRSK1 Tchem BR serine/threonine-protein kinase 1 (2120 Activities)

Discover Target: BRSK1

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

PRKX Tchem Serine/threonine-protein kinase PRKX (2278 Activities)

Discover Target: PRKX

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

PRMT3 Tchem Protein arginine N-methyltransferase 3 (219 Activities)

Discover Target: PRMT3

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

DLK1 Tchem Protein delta homolog 1 (64 Activities)

Discover Target: DLK1

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

BRD4 Tchem Bromodomain-containing protein 4 (13122 Activities)

Discover Target: BRD4

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

TRIM24 Tchem Transcription intermediary factor 1-alpha (2087 Activities)

Discover Target: TRIM24

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

BRPF1 Tchem Peregrin (2217 Activities)

Discover Target: BRPF1

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

METTL21A Tbio Protein N-lysine methyltransferase METTL21A (29 Activities)

Discover Target: METTL21A

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

HEK-293T (167025 Activities)

Explore this target

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

Associated Targets(non-human)

Mapk1 MAP kinase ERK2 (650 Activities)

Discover Target: Mapk1

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

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Fgfr3 Fibroblast growth factor receptor 3 (21 Activities)

Discover Target: Fgfr3

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

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

• Solubility: Solubility (25°C) In vitro DMSO: 59 mg/mL (197.76 mM); Ethanol: 59 mg/mL warmed with 50ºC Water: bath (197.76 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 59
• DMSO(mM) Max Solubility: 197.7609439
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 298.340 g/mol
• XLogP3: 1.100
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 3
• Rotatable Bond Count: 3
• Exact Mass: 298.143 Da
• Monoisotopic Mass: 298.143 Da
• Topological Polar Surface Area: 74.300 Ų
• Heavy Atom Count: 22
• Formal Charge: 0
• Complexity: 409.000
• 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