TEN-010 - Moligand™, ≥98% , Bromodomain and extra-terminal motif (BET) inhibitor, CAS No.1349719-98-7, Bromodomain and extra-terminal motif (BET) inhibitor

CAS: 1349719-98-7 Cat. No.: T614378 分子式: C₂₇H₃₄ClN₇OS 分子量: 540.12

GRADE & PURITY Moligand™, ≥98%

Synonyms

JQ-35, (S)- | TA3QN7788D | (S)-JQ35 | (S)-JQ-35 | 1349719-98-7 | Bet inhibitor TEN-010 | RO6870810 | Ro-6870810 | TEN010 | TEN-010

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

(S)-JQ-35 (TEN-010) is an inhibitor of the Bromodomain and Extra-Terminal (BET) family bromodomain-containing proteins with potential antineoplastic activity.

Specifications

同義語

JQ-35, (S)- | TA3QN7788D | (S)-JQ35 | (S)-JQ-35 | 1349719-98-7 | Bet inhibitor TEN-010 | RO6870810 | Ro-6870810 | TEN010 | TEN-010

仕様と純度

Moligand™, ≥98%

保管条件

Store at -20°C

入荷

Ice chest + Ice pads

この製品は冷冷この冷このこの製品の運送が必要です。地上およびその他の経済サービスは利用できません。

等級

Moligand™

アクションタイプ

INHIBITOR

作用メカニズム

Bromodomain and extra-terminal motif (BET) inhibitor

純度

≥98%

製品の性質

ALogP

3.5

名前と識別子

パブケム・シド

528767383

カノニカル・スマイル

CC1=C(SC2=C1C(=NC(C3=NN=C(N32)C)CC(=O)NCCCN4CCN(CC4)C)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-[3-(4-methylpiperazin-1-yl)propyl]acetamide

InChIKey

PKQXLRYFPSZKDU-QFIPXVFZSA-N

INCHI

1S/C27H34ClN7OS/c1-17-18(2)37-27-24(17)25(20-6-8-21(28)9-7-20)30-22(26-32-31-19(3)35(26)27)16-23(36)29-10-5-11-34-14-12-33(4)13-15-34/h6-9,22H,5,10-16H2,1-4H3,(H,29,36)/t22-/m0/s1

異性体SMILES

CC1=C(SC2=C1C(=N[C@H](C3=NN=C(N32)C)CC(=O)NCCCN4CCN(CC4)C)C5=CC=C(C=C5)Cl)C

代替CAS番号

1349719-98-7

MeSH用語

RO6870810

分子量

540.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Thienodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Thienodiazepines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Thienodiazepines
• Alternative Parents: N-methylpiperazines Chlorobenzenes 1,4-diazepines Aryl chlorides Triazoles Thiophenes Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Ketimines Amino acids and derivatives Propargyl-type 1,3-dipolar organic compounds Azacyclic compounds Organopnictogen compounds Organochlorides Organic oxides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Thieno-para-diazepine - N-alkylpiperazine - N-methylpiperazine - Halobenzene - Chlorobenzene - Para-diazepine - Benzenoid - Piperazine - 1,4-diazinane - Monocyclic benzene moiety - Aryl halide - Aryl chloride - Heteroaromatic compound - 1,2,4-triazole - Thiophene - Azole - Tertiary aliphatic amine - Tertiary amine - Secondary carboxylic acid amide - Ketimine - Carboxamide group - Amino acid or derivatives - Azacycle - Organic 1,3-dipolar compound - Propargyl-type 1,3-dipolar organic compound - Carboxylic acid derivative - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Imine - Carbonyl group - Amine - Aromatic heteropolycyclic compound
• 説明: 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

化学的性質と物理的性質

• 分子量: 540.100 g/mol
• XLogP3: 3.500
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 7
• Exact Mass: 539.223 Da
• Monoisotopic Mass: 539.223 Da
• Topological Polar Surface Area: 107.000 Ų
• Heavy Atom Count: 37
• Formal Charge: 0
• Complexity: 817.000
• 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