OTX015 - Moligand™, ≥98% , Bromodomain and extra-terminal motif (BET) inhibitor, CAS No.202590-98-5, Bromodomain and extra-terminal motif (BET) inhibitor

CAS: 202590-98-5 Cat. No.: O125058 Summenformel: C₂₅H₂₂ClN₅O₂S Molekulargewicht: 491.99

QUALITÄT & REINHEIT Moligand™, ≥98%

Synonyms

OTX 015 | OTX-015 | 2-((6S)-4-(4-CHLOROPHENYL)-2,3,9-TRIMETHYL-6H-THIENO(3,2- F)(1,2,4)TRIAZOLO(4,3-A)(1,4)DIAZEPIN-6-YL)- N-(4-HYDROXYPHENYL)ACETAMIDE | CILENGITIDE [USAN] | NSC778747 | NSC-778747 | 6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Übersicht

OTX015 is a potent BET bromodomain inhibitor with EC50 ranging from 10 to 19 nM for BRD2, BRD3, and BRD4 in cell-free assays.

Spezifikationen

Synonyme

OTX 015 | OTX-015 | 2-((6S)-4-(4-CHLOROPHENYL)-2,3,9-TRIMETHYL-6H-THIENO(3,2- F)(1,2,4)TRIAZOLO(4,3-A)(1,4)DIAZEPIN-6-YL)- N-(4-HYDROXYPHENYL)ACETAMIDE | CILENGITIDE [USAN] | NSC778747 | NSC-778747 | 6H-Thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-

Spezifikationen & Reinheit

Moligand™, ≥98%

Biochemische und physiologische Mechanismen

BET bromodomain inhibitor (IC50values are in the range 92 - 112 nM). Inhibits proliferation and induces apoptosis of leukemia cell linesin vitro. Decreases BRD2, BRD4 and c-MYC protein expression. Orally bioavailable.

Storage

Store at -20°C

Verschickt in

Ice chest + Ice pads

Dieses Produkt erfordert Kühlkettenversand. Grundversand und andere Economy-Optionen sind nicht verfügbar.

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Bromodomain and extra-terminal motif (BET) inhibitor

Reinheit

≥98%

Produkteigenschaften

ALogP

4.5

Namen und Kennungen

Pubchem Sid

488196446

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/488196446

Kanonisches Lächeln

CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NC4=CC=C(C=C4)O)C5=CC=C(C=C5)Cl)C

IUPAC Name

2-[(9S)-7-(4-chlorophenyl)-4,5,13-trimethyl-3-thia-1,8,11,12-tetrazatricyclo[8.3.0.02,6]trideca-2(6),4,7,10,12-pentaen-9-yl]-N-(4-hydroxyphenyl)acetamide

InChIKey

GNMUEVRJHCWKTO-FQEVSTJZSA-N

INCHI

1S/C25H22ClN5O2S/c1-13-14(2)34-25-22(13)23(16-4-6-17(26)7-5-16)28-20(24-30-29-15(3)31(24)25)12-21(33)27-18-8-10-19(32)11-9-18/h4-11,20,32H,12H2,1-3H3,(H,27,33)/t20-/m0/s1

Isomere SMILES

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NC4=CC=C(C=C4)O)C5=CC=C(C=C5)Cl)C

Molekulargewicht

491.99

Reaxy-Rn

31169916

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=31169916&ln=

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Klasse Thienodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Klasse: Thienodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienodiazepines
• Alternative Parents: Anilides N-arylamides 1,4-diazepines 1-hydroxy-2-unsubstituted benzenoids Chlorobenzenes Aryl chlorides Triazoles Thiophenes Heteroaromatic compounds Secondary carboxylic acid amides Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thieno-para-diazepine - Anilide - N-arylamide - Halobenzene - Phenol - Para-diazepine - 1-hydroxy-2-unsubstituted benzenoid - Chlorobenzene - Benzenoid - Aryl chloride - Monocyclic benzene moiety - Aryl halide - 1,2,4-triazole - Thiophene - Heteroaromatic compound - Azole - Carboxamide group - Ketimine - Secondary carboxylic acid amide - Azacycle - Organic 1,3-dipolar compound - Carboxylic acid derivative - Propargyl-type 1,3-dipolar organic compound - Organooxygen compound - Organic oxide - Organic oxygen compound - Carbonyl group - Organic nitrogen compound - Hydrocarbon derivative - Imine - Organonitrogen compound - Organohalogen compound - Organochloride - Aromatic heteropolycyclic compound
• Beschreibung: This compound belongs to the class of organic compounds known as thienodiazepines. These are heteropolycyclic containing a thiophene ring fused to a diazepine ring. Thiophene is 5-membered ring consisting of four carbon and one sulfur atoms. Diazepine is a 7-membered ring consisting of five carbon and two nitrogen atoms.
• 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

Zugehörige Ziele (menschlich)

BRD4 Tchem Bromodomain-containing protein 4 (22 Activities)

Discover Target: BRD4

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

BRD3 Tchem Bromodomain-containing protein 3 (9 Activities)

Discover Target: BRD3

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

BRD2 Tchem Bromodomain-containing protein 2 (9 Activities)

Discover Target: BRD2

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

CAKI-1 (44928 Activities)

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Daoy (570 Activities)

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HL-60 (67320 Activities)

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K562 (73714 Activities)

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

MDA-MB-468 (9477 Activities)

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RKO (1376 Activities)

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

THP-1 (11052 Activities)

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UACC-62 (47335 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

Kasumi 1 (420 Activities)

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LNCaP (8286 Activities)

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MDA-MB-231 (73002 Activities)

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SNB-75 (44215 Activities)

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NCI-H522 (44358 Activities)

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HCT-15 (51914 Activities)

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MV4-11 (7307 Activities)

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CWR22R (2180 Activities)

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EP300 Tchem Histone acetyltransferase p300 (1259 Activities)

Discover Target: EP300

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

BRD2 Tchem Bromodomain-containing protein 2 (1296 Activities)

Discover Target: BRD2

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

BRD3 Tchem Bromodomain-containing protein 3 (1086 Activities)

Discover Target: BRD3

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

ONS-76 (191 Activities)

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HAL-01 (159 Activities)

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RS4-11 (1012 Activities)

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TALL-1 (110 Activities)

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REH (364 Activities)

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MOLM-14 (399 Activities)

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HL-60(TB) (4309 Activities)

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HPBALL (30 Activities)

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MM1.S (1111 Activities)

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Hdac1 Histone deacetylase 1 (93 Activities)

Discover Target: Hdac1

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

Mus musculus (284745 Activities)

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RAW264.7 (28094 Activities)

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rep Replicase polyprotein 1ab (378 Activities)

Discover Target: rep

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Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 49.2, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 9.84, Max Conc. mM: 20
• Empfindlichkeit: Heat Sensitive
• Schmelzpunkt (°C): 220 °C
• Molekulargewicht: 492.000 g/mol
• XLogP3: 4.500
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 4
• Exact Mass: 491.118 Da
• Monoisotopic Mass: 491.118 Da
• Topological Polar Surface Area: 121.000 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 770.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 1
• 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

Häufig gestellte Fragen

How should this product be stored?

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

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.

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

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 202590-98-5, the molecular formula is C25H22ClN5O2S, and the molecular weight is 491.99 g/mol. InChIKey GNMUEVRJHCWKTO-FQEVSTJZSA-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.