CPI203 - Moligand™, ≥98%(HPLC) , Inhibitor of bromodomain containing 4, CAS No.1446144-04-2, Inhibitor of bromodomain containing 4

CAS: 1446144-04-2 Cat. No.: C167316 Summenformel: C₁₉H₁₈ClN₅OS Molekulargewicht: 399.9

QUALITÄT & REINHEIT Moligand™, ≥98%(HPLC)

Synonyms

(6S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide

Storage

Store at 2-8°C

Shipped In

Wet ice

Übersicht

CPI203 is a potent BET bromodomain inhibitor with IC50 of 37 nM for BRD4.

Spezifikationen

Synonyme

(6S)-4-(4-Chlorophenyl)-2,3,9-trimethyl-6H-thieno[3,2-f][1,2,4]triazolo[4,3-a][1,4]diazepine-6-acetamide

Spezifikationen & Reinheit

Moligand™, ≥98%(HPLC)

Biochemische und physiologische Mechanismen

BET bromodomain inhibitor. Downregulates Myc expression, causes G1cell cycle arrest and attenuates cell proliferation in human pancreatic neuroendocrine tumors. Arrests the growth of T cell acute lymphoblastic leukemia cellsin vitro(EC50= 91.2 nM). Also e

Storage

Store at 2-8°C

Verschickt in

Wet ice

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

Note

Moligand™

Aktionsart

INHIBITOR

Mechanismus der Wirkung

Inhibitor of bromodomain containing 4

Reinheit

≥98%(HPLC)

Namen und Kennungen

Pubchem Sid

504772011

Pubchem Sid Url

https://pubchem.ncbi.nlm.nih.gov/substance/504772011

Kanonisches Lächeln

CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)N)C4=CC=C(C=C4)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]acetamide

InChIKey

QECMENZMDBOLDR-AWEZNQCLSA-N

INCHI

1S/C19H18ClN5OS/c1-9-10(2)27-19-16(9)17(12-4-6-13(20)7-5-12)22-14(8-15(21)26)18-24-23-11(3)25(18)19/h4-7,14H,8H2,1-3H3,(H2,21,26)/t14-/m0/s1

Isomere SMILES

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

Molekulargewicht

399.9

Reaxy-Rn

14975984

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=14975984&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: Chlorobenzenes 1,4-diazepines Aryl chlorides Triazoles Thiophenes Heteroaromatic compounds Primary carboxylic acid amides Ketimines Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thieno-para-diazepine - Para-diazepine - Chlorobenzene - Halobenzene - Aryl chloride - Aryl halide - Monocyclic benzene moiety - Benzenoid - Azole - Heteroaromatic compound - 1,2,4-triazole - Thiophene - Carboxamide group - Primary carboxylic acid amide - Ketimine - 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 (2 Activities)

Discover Target: BRD4

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

HepG2 (196354 Activities)

Explore this target

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

Zugehörige Ziele (nicht menschlich)

Hdac6 Histone deacetylase 6 (222 Activities)

Discover Target: Hdac6

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

Wirkungsmechanismen

Chemische und physikalische Eigenschaften

• Löslichkeit: Solvent:DMSO, Max Conc. mg/mL: 39.99, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 4, Max Conc. mM: 10
• Molekulargewicht: 399.900 g/mol
• XLogP3: 2.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 5
• Rotatable Bond Count: 3
• Exact Mass: 399.092 Da
• Monoisotopic Mass: 399.092 Da
• Topological Polar Surface Area: 114.000 Ų
• Heavy Atom Count: 27
• Formal Charge: 0
• Complexity: 611.000
• 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