ROC-325 - ≥98% , CAS No.1859141-26-6

CAS: 1859141-26-6 Cat. No.: R418555 分子式: C₂₈H₂₇ClN₄OS 分子量: 503.06 PubChem CID: 129626603

グレード＆純度 ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

概要

ROC-325 is an orally available novel inhibitor of lysosomal-mediated autophagy which diminishes AML cell viability with the IC50 range of 0.7-2.2 μM.

仕様

仕様と純度

≥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。

純度

≥98%

製品の性質

ALogP

6.264

HBD数

2

回転可能な結合

8

名前と識別子

パブケム・シド

528766909

カノニカル・スマイル

CC1=C2C(=C(C=C1)NCCN(C)CCNC3=C4C=CC(=CC4=NC=C3)Cl)C(=O)C5=CC=CC=C5S2

IUPAC Name

1-[2-[2-[(7-chloroquinolin-4-yl)amino]ethyl-methylamino]ethylamino]-4-methylthioxanthen-9-one

InChIKey

HXUYKEGAEIYPKY-UHFFFAOYSA-N

INCHI

1S/C28H27ClN4OS/c1-18-7-10-23(26-27(34)21-5-3-4-6-25(21)35-28(18)26)32-14-16-33(2)15-13-31-22-11-12-30-24-17-19(29)8-9-20(22)24/h3-12,17,32H,13-16H2,1-2H3,(H,30,31)

PubChem CID

129626603

分子量

503.06

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • 分類 Quinolines and derivatives
      • Subclass Aminoquinolines and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 分類: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: 4-aminoquinolines
• Alternative Parents: Chloroquinolines Thiochromenes 1-benzothiopyrans Secondary alkylarylamines Aminopyridines and derivatives Benzenoids Aryl chlorides Vinylogous amides Heteroaromatic compounds Trialkylamines Azacyclic compounds Organopnictogen compounds Organooxygen compounds Organochlorides Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: 4-aminoquinoline - Haloquinoline - Chloroquinoline - Thiochromene - 1-benzothiopyran - Benzothiopyran - Secondary aliphatic/aromatic amine - Aminopyridine - Benzenoid - Pyridine - Aryl halide - Aryl chloride - Heteroaromatic compound - Vinylogous amide - Tertiary aliphatic amine - Tertiary amine - Azacycle - Secondary amine - Organic nitrogen compound - Organic oxygen compound - Organopnictogen compound - Organic oxide - Hydrocarbon derivative - Organooxygen compound - Organonitrogen compound - Organochloride - Organohalogen compound - Amine - Aromatic heteropolycyclic compound
• 説明: This compound belongs to the class of organic compounds known as 4-aminoquinolines. These are organic compounds containing an amino group attached to the 4-position of a quinoline ring system.
• 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

• DMSO（mg / mL） 最大溶解度: 4
• DMSO（mM） 最大溶解度: 7.951337813
• 分子量: 503.100 g/mol
• XLogP3: 7.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 502.159 Da
• Monoisotopic Mass: 502.159 Da
• Topological Polar Surface Area: 82.600 Ų
• Heavy Atom Count: 35
• Formal Charge: 0
• Complexity: 712.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• 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