RG7112 - Moligand™, ≥98% , Inhibitor of MDM2 proto-oncogene, CAS No.939981-39-2, Inhibitor of MDM2 proto-oncogene

CAS: 939981-39-2 Cat. No.: R127149 Molecular Weight: 727.78 PubChem CID: 57406853

GRADE & PURITY Moligand™, ≥98%

Synonyms

DTXSID60240182 | CCG-270414 | EX-A1686 | UNII-Q8MI0X869M | RG7112 (RO5045337) | Q27287118 | R 7112 | R 7112 [WHO-DD] | RG-7112;RG 7112; RO-5045337; RO 5045337; RO5045337 | AKOS027282701 | Ro 5045337 | s7030 | A857519 | HY-10959 | METHANONE, ((4S,5R)-4,5-B

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Specifications

Synonyms

DTXSID60240182 | CCG-270414 | EX-A1686 | UNII-Q8MI0X869M | RG7112 (RO5045337) | Q27287118 | R 7112 | R 7112 [WHO-DD] | RG-7112;RG 7112; RO-5045337; RO 5045337; RO5045337 | AKOS027282701 | Ro 5045337 | s7030 | A857519 | HY-10959 | METHANONE, ((4S, 5R)-4, 5-B

Specifications & Purity

Moligand™, ≥98%

Biochemical and Physiological Mechanisms

Restoration of p53 activity by inhibiting the p53-MDM2 interaction may represent a novel approach to cancer treatment. RG7112 is the first clinical small-molecule MDM2 inhibitor designed to occupy the p53-binding pocket of MDM2. In cancer cells expressing

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

INHIBITOR

Mechanism of action

Inhibitor of MDM2 proto-oncogene

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

≥98%

Names and Identifiers

• Pubchem Sid: 504771595
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504771595
• Canonical Smiles: CCOC1=C(C=CC(=C1)C(C)(C)C)C2=NC(C(N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(C)C4=CC=C(C=C4)Cl)(C)C5=CC=C(C=C5)Cl
• IUPAC Name: [(4S,5R)-2-(4-tert-butyl-2-ethoxyphenyl)-4,5-bis(4-chlorophenyl)-4,5-dimethylimidazol-1-yl]-[4-(3-methylsulfonylpropyl)piperazin-1-yl]methanone
• InChIKey: QBGKPEROWUKSBK-QPPIDDCLSA-N
• INCHI: 1S/C38H48Cl2N4O4S/c1-8-48-33-26-29(36(2,3)4)14-19-32(33)34-41-37(5,27-10-15-30(39)16-11-27)38(6,28-12-17-31(40)18-13-28)44(34)35(45)43-23-21-42(22-24-43)20-9-25-49(7,46)47/h10-19,26H,8-9,20-25H2,1-7H3/t37-,38+/m0/s1
• Isomeric SMILES: CCOC1=C(C=CC(=C1)C(C)(C)C)C2=N[C@@]([C@@](N2C(=O)N3CCN(CC3)CCCS(=O)(=O)C)(C)C4=CC=C(C=C4)Cl)(C)C5=CC=C(C=C5)Cl
• Alternate CAS: 939981-39-2
• PubChem CID: 57406853
• MeSH Entry Terms: RG7112
• Molecular Weight: 727.78

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Phenylpropanoids and polyketides
    • Class Stilbenes

• Kingdom: Organic compounds
• Superclass: Phenylpropanoids and polyketides
• Class: Stilbenes
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Stilbenes
• Alternative Parents: Piperazine carboxamides Phenylpropanes Phenoxy compounds Phenol ethers Alkyl aryl ethers Chlorobenzenes N-alkylpiperazines Aryl chlorides Sulfones Imidazolines Ureas Trialkylamines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carboxamidines Carboximidamides Organochlorides Carbonyl compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Stilbene - Phenylpropane - Piperazine-1-carboxamide - Phenol ether - Phenoxy compound - Alkyl aryl ether - Chlorobenzene - Halobenzene - N-alkylpiperazine - Benzenoid - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Piperazine - 1,4-diazinane - Sulfonyl - Sulfone - 2-imidazoline - Urea - Tertiary aliphatic amine - Tertiary amine - Azacycle - Organoheterocyclic compound - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboximidamide - Carboxylic acid amidine - Amidine - Ether - Carbonyl group - Organic oxide - Hydrocarbon derivative - Amine - Organic oxygen compound - Organohalogen compound - Organochloride - Organonitrogen compound - Organooxygen compound - Organosulfur compound - Organic nitrogen compound - Aromatic heteromonocyclic compound
• Description: This compound belongs to the class of organic compounds known as stilbenes. These are organic compounds containing a 1,2-diphenylethylene moiety. Stilbenes (C6-C2-C6 ) are derived from the common phenylpropene (C6-C3) skeleton building block. The introduction of one or more hydroxyl groups to a phenyl ring lead to stilbenoids.
• 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)

MDM2 Tchem E3 ubiquitin-protein ligase Mdm2 (4 Activities)

Discover Target: MDM2

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

MDM2 Tchem p53-binding protein Mdm-2 (4545 Activities)

Discover Target: MDM2

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

MCF7 (126967 Activities)

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

RKO (1376 Activities)

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

SW480 (6023 Activities)

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

HCT-116 (91556 Activities)

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

HepG2 (196354 Activities)

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

MDA-MB-435 (38290 Activities)

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

Liver microsomes (16955 Activities)

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

SJSA-1 (970 Activities)

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

Associated Targets(non-human)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Mus musculus (284745 Activities)

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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: DMSO
• Molecular Weight: 727.800 g/mol
• XLogP3: 7.300
• Hydrogen Bond Donor Count: 0
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 10
• Exact Mass: 726.277 Da
• Monoisotopic Mass: 726.277 Da
• Topological Polar Surface Area: 90.900 Ų
• Heavy Atom Count: 49
• Formal Charge: 0
• Complexity: 1260.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 2
• 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