MI-136 - ≥98% , CAS No.1628316-74-4

CAS: 1628316-74-4 Cat. No.: M413840 Formula: C₂₃H₂₁F₃N₆S Molecular Weight: 470.51

GRADE & PURITY ≥98%

Synonyms

1H-​Indole-​2-​carbonitrile,5-​[[4-​[[6-​(2,​2,​2-​trifluoroethyl)​thieno[2,​3-​d]​pyrimidin-​4-​yl]​amino]​-​1-​piperidinyl]​methyl]​-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

MI-136 MI-136 can specifically inhibit the menin-MLL interaction. It inhibits DHT-induced expression of androgen receptor (AR) target genes.

Targets

Menin-MLL interaction

In vitro

MI-136, a variant of a previously described inhibitor that can specifically inhibit the menin-MLL interaction. AR positive cell lines such as VCaP, LNCaP and 22RV1 are sensitive to MI-136. Treatment with MI-136 also inhibits the expression of genes that are bound to ASH2L after AR stimulation. Treatment with MI-136 induces apoptosis of VCaP cells as evidenced by PARP (cPARP) cleavage and blocks DHT-induced cell proliferation in AR-dependent cell lines (LNCaP and VCaP). The effect of MI-136 on cell proliferation is similar to MDV-3100, a second-generation FDA-approved anti-androgen for patients with refractory prostate cancer.

In vivo

Treatment of VCaP tumor-bearing mice with MI-136 (40mg/kg) leads to a modest but significant reduction in tumor volume with no effect on mouse body weight.

Cell Research(from reference)

Cell lines：VCaP cells 

Concentrations：5 μM 

Incubation Time：48 h 

Specifications

Synonyms

1H-​Indole-​2-​carbonitrile,5-​[[4-​[[6-​(2,​2,​2-​trifluoroethyl)​thieno[2,​3-​d]​pyrimidin-​4-​yl]​amino]​-​1-​piperidinyl]​methyl]​-

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

MI-136 can specifically inhibit the menin-MLL interaction. It inhibits DHT-induced expression of androgen receptor (AR) target genes.

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.

Action Type

INHIBITOR

Purity

≥98%

Product Properties

• ALogP: 4.886
• hba_count: 2
• HBD Count: 2
• Rotatable Bond: 6

Names and Identifiers

• Pubchem Sid: 504772491
• Pubchem Sid Url: https://pubchem.ncbi.nlm.nih.gov/substance/504772491
• Canonical Smiles: C1CN(CCC1NC2=C3C=C(SC3=NC=N2)CC(F)(F)F)CC4=CC5=C(C=C4)NC(=C5)C#N
• IUPAC Name: 5-[[4-[[6-(2,2,2-trifluoroethyl)thieno[2,3-d]pyrimidin-4-yl]amino]piperidin-1-yl]methyl]-1H-indole-2-carbonitrile
• InChIKey: PSOJDGBGVBEYJX-UHFFFAOYSA-N
• INCHI: 1S/C23H21F3N6S/c24-23(25,26)10-18-9-19-21(28-13-29-22(19)33-18)31-16-3-5-32(6-4-16)12-14-1-2-20-15(7-14)8-17(11-27)30-20/h1-2,7-9,13,16,30H,3-6,10,12H2,(H,28,29,31)
• Isomeric SMILES: C1CN(CCC1NC2=C3C=C(SC3=NC=N2)CC(F)(F)F)CC4=CC5=C(C=C4)NC(=C5)C#N
• Molecular Weight: 470.51
• Reaxy-Rn: 27188880
• Reaxys-RN_link_address: https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=27188880&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienopyrimidines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Thienopyrimidines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienopyrimidines
• Alternative Parents: Indoles 2,3,5-trisubstituted thiophenes Aralkylamines Aminopyrimidines and derivatives Substituted pyrroles Piperidines Imidolactams Benzenoids Heteroaromatic compounds Trialkylamines Nitriles Azacyclic compounds Organofluorides Hydrocarbon derivatives Alkyl fluorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indole - Indole or derivatives - Thienopyrimidine - 2,3,5-trisubstituted thiophene - Aminopyrimidine - Aralkylamine - Piperidine - Pyrimidine - Imidolactam - Benzenoid - Substituted pyrrole - Heteroaromatic compound - Pyrrole - Thiophene - Tertiary aliphatic amine - Tertiary amine - Azacycle - Nitrile - Carbonitrile - Alkyl halide - Alkyl fluoride - Organonitrogen compound - Organofluoride - Organohalogen compound - Hydrocarbon derivative - Cyanide - Organic nitrogen compound - Amine - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as thienopyrimidines. These are heterocyclic compounds containing a thiophene ring fused to a pyrimidine ring. Thiophene is 5-membered ring consisting of four carbon atoms and one sulfur atom. Pyrimidine is a 6-membered ring consisting of four carbon atoms and two nitrogen centers at the 1- and 3- ring positions.
• 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)

MEN1 Tchem Menin (1 Activities)

Discover Target: MEN1

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

AOX1 Tchem Aldehyde oxidase (429 Activities)

Discover Target: AOX1

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

HepG2 (196354 Activities)

Explore this target

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

MEN1 Tchem Menin (447 Activities)

Discover Target: MEN1

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

MEN1 Tchem Menin/Histone-lysine N-methyltransferase MLL (48157 Activities)

Discover Target: MEN1

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

Associated Targets(non-human)

Mus musculus (284745 Activities)

Explore this target

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: 94 mg/mL (199.78 mM); Ethanol: 94 mg/mL (199.78 mM); Water: Insoluble
• DMSO(mg / mL) Max Solubility: 94
• DMSO(mM) Max Solubility: 199.783214
• Water(mg / mL) Max Solubility: ＜1
• Molecular Weight: 470.500 g/mol
• XLogP3: 5.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 9
• Rotatable Bond Count: 5
• Exact Mass: 470.15 Da
• Monoisotopic Mass: 470.15 Da
• Topological Polar Surface Area: 109.000 Ų
• Heavy Atom Count: 33
• Formal Charge: 0
• Complexity: 721.000
• 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

Frequently Asked Questions

What is the purity of this product?

This product is supplied at ≥98% purity (chemical assay). Lot-specific values are stated on the Certificate of Analysis.

How should this product be stored?

Store at ?20 °C. Freezer storage is required to maintain the specified shelf life.

How is this product shipped?

This product ships in an insulated container with ice pads. Unpack on arrival and transfer it to the storage condition stated above.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is 1628316-74-4, the molecular formula is C23H21F3N6S, and the molecular weight is 470.51 g/mol. InChIKey PSOJDGBGVBEYJX-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.