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 Molecular Weight: 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

Overview

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

Specifications

Synonyms

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

Specifications & Purity

Moligand™, ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

This product requires cold chain shipping. Ground and other economy services are not available.

Grade

Moligand™

Action Type

INHIBITOR

Mechanism of action

Bromodomain and extra-terminal motif (BET) inhibitor

Purity

≥98%

Product Properties

• ALogP: 3.5

Names and Identifiers

• Canonical Smiles: 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
• Isomeric 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
• Alternate CAS: 1349719-98-7
• MeSH Entry Terms: RO6870810
• Molecular Weight: 540.12

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Thienodiazepines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: 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
• Description: 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

Chemical and Physical Properties

• Molecular Weight: 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