CARM1-IN-1 - Moligand™,≥95% , CAS No.1020399-49-8

CAS: 1020399-49-8 Cat. No.: C651239 Molecular Weight: 555.26 PubChem CID: 24827559

GRADE & PURITY Moligand™, ≥95%

Synonyms

CARM1 Inhibitor | Coactivator-Associated Arginine Methyltransferase 1 Inhibitor | 1-Benzyl-3,5- bis-(3-bromo-4-hydroxybenzylidene)piperidin-4-one | 3,5- bis(3-Bromo-4-hydroxybenzylidene)-1-benzylpiperidin-4-one | PRMT Inhibitor V | 1-Benzyl-3,5-bis-(3-bro

Storage

Protected from light,Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

CARM1-IN-1 (compound 7g) is a highly potent and selective inhibitor of CARM1 (IC50=8.6 μM, CARM1/PABP1), with low inhibitory activity against PRMT1 and SET7 (IC50 >667 μM). CARM1-IN-1 inhibits the methylation activity of CARM1 and the methylation levels of different substrates, such as PABP1, CA150, SmB, and H3. CARM1-IN-1 also inhibits the promoter activity of prostate-specific antigen (PSA) without significant cytotoxicity.

Specifications

Synonyms

CARM1 Inhibitor | Coactivator-Associated Arginine Methyltransferase 1 Inhibitor | 1-Benzyl-3, 5- bis-(3-bromo-4-hydroxybenzylidene)piperidin-4-one | 3, 5- bis(3-Bromo-4-hydroxybenzylidene)-1-benzylpiperidin-4-one | PRMT Inhibitor V | 1-Benzyl-3, 5-bis-(3-bro

Specifications & Purity

Moligand™, ≥95%

Storage

Protected from light, 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

INHIBITOR

Purity

≥95%

Names and Identifiers

• Canonical Smiles: C1C(=CC2=CC(=C(C=C2)O)Br)C(=O)C(=CC3=CC(=C(C=C3)O)Br)CN1CC4=CC=CC=C4
• IUPAC Name: (3E,5E)-1-benzyl-3,5-bis[(3-bromo-4-hydroxyphenyl)methylidene]piperidin-4-one
• InChIKey: KNMFTTWVELIVCC-CLVAPQHMSA-N
• INCHI: 1S/C26H21Br2NO3/c27-22-12-18(6-8-24(22)30)10-20-15-29(14-17-4-2-1-3-5-17)16-21(26(20)32)11-19-7-9-25(31)23(28)13-19/h1-13,30-31H,14-16H2/b20-10+,21-11+
• Isomeric SMILES: C\1N(C/C(=C\C2=CC(=C(C=C2)O)Br)/C(=O)/C1=C/C3=CC(=C(C=C3)O)Br)CC4=CC=CC=C4
• PubChem CID: 24827559
• Molecular Weight: 555.26

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: Phenylmethylamines O-bromophenols Benzylamines Piperidinones Bromobenzenes Aralkylamines 1-hydroxy-2-unsubstituted benzenoids Aryl bromides Trialkylamines Cyclic ketones Azacyclic compounds Organobromides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: N-benzylpiperidine - 2-bromophenol - 2-halophenol - Phenylmethylamine - Benzylamine - 1-hydroxy-2-unsubstituted benzenoid - Halobenzene - Bromobenzene - Phenol - Piperidinone - Aralkylamine - Aryl bromide - Monocyclic benzene moiety - Aryl halide - Benzenoid - Tertiary amine - Tertiary aliphatic amine - Cyclic ketone - Ketone - Azacycle - Amine - Organohalogen compound - Organobromide - Organonitrogen compound - Carbonyl group - Organooxygen compound - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Aromatic heteromonocyclic 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)

U-937 (7138 Activities)

Explore this target

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

LNCaP (8286 Activities)

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

SETD7 Tchem Histone-lysine N-methyltransferase SETD7 (390 Activities)

Discover Target: SETD7

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

PRMT1 Tchem Protein-arginine N-methyltransferase 1 (867 Activities)

Discover Target: PRMT1

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

EHMT2 Tchem Histone-lysine N-methyltransferase, H3 lysine-9 specific 3 (93046 Activities)

Discover Target: EHMT2

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

DOT1L Tchem Histone-lysine N-methyltransferase, H3 lysine-79 specific (648 Activities)

Discover Target: DOT1L

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

Associated Targets(non-human)

Plasmodium falciparum (966862 Activities)

Explore this target

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

Carm1 Histone-arginine methyltransferase CARM1 (53 Activities)

Discover Target: Carm1

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

rmtA RmtA (95 Activities)

Discover Target: rmtA

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : ≥ 35 mg/mL (63.03 mM)
• Molecular Weight: 555.300 g/mol
• XLogP3: 5.800
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 4
• Exact Mass: 554.987 Da
• Monoisotopic Mass: 552.989 Da
• Topological Polar Surface Area: 60.800 Ų
• Heavy Atom Count: 32
• Formal Charge: 0
• Complexity: 670.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 0
• Defined Bond Stereocenter Count: 2
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 2
• Covalently-Bonded Unit Count: 1