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

CAS: 1446144-04-2 Cat. No.: C167316 분자식: C₁₉H₁₈ClN₅OS 분자량: 399.9

등급 & 순도 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

2-8°C에서 보관

Shipped In

젖은 얼음

개요

CPI203은 BRD4에 대한 IC50이 37nm인 강력한 BET 브로모도메인 억제제입니다.

사양

동의어

(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

사양 및 순도

몰리간드™, ≥98%(HPLC)

생화학 및 생리적 메커니즘

BET 브로모도메인 억제제. 인간 췌장 신경내분비 종양에서 Myc 발현을 하향 조절하고 G1세포 주기 정지를 유발하며 세포 증식을 약화시킵니다. 시험관 내에서 T 세포 급성 림프모구 백혈병 세포의 성장을 억제합니다(EC50= 91.2 nM). 또한

보관 조건

2-8°C에서 보관

배송

젖은 얼음

등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Inhibitor of bromodomain containing 4

순수함

≥98%(HPLC)

이름과 식별자

Pubchem Sid

504772011

Pubchem Sid Url

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

정식 스마일

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

이성체 SMILES

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

분자량

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
    • 분류 Thienodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

관련 대상(비인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: Solvent:DMSO, Max Conc. mg/mL: 39.99, Max Conc. mM: 100; Solvent:ethanol, Max Conc. mg/mL: 4, Max Conc. mM: 10
• 분자량: 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