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 Summenformel: C₂₇H₃₄ClN₇OS Molekulargewicht: 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

Übersicht

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

Specifications

Synonyme

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

Spezifikationen & Reinheit

Moligand™, ≥98%

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: 3.5

Namen und Kennungen

• Pubchem Sid: 528767383
• Kanonisches Lächeln: 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
• Isomere 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
• Alternative CAS-Nummer: 1349719-98-7
• MeSH-Eintrag: RO6870810
• Molekulargewicht: 540.12

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: 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
• 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

Chemische und physikalische Eigenschaften

• Molekulargewicht: 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