ROC-325 - ≥98% , CAS No.1859141-26-6

CAS: 1859141-26-6 Cat. No.: R418555 Fórmula: C₂₈H₂₇ClN₄OS Peso molecular: 503.06 PubChem CID: 129626603

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Descripción general

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.

Specifications

Especificaciones y pureza

≥98%

Condiciones de almacenamiento de almacenamiento

Store at -20°C

Enviado en

Ice chest + Ice pads

Este producto requiere envío en cadena de frío. Los servicios terrestres y otros servicios económicos no están disponibles.

Pureza

≥98%

Propiedades del producto

• ALogP: 6.264
• Recuento HBD: 2
• Enlace rotable: 8

Nombres e identificadores

• Pubchem Sid: 528766909
• Sonrisas canónicas: 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
• Peso molecular: 503.06

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Clase: 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
• Descripción: 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

Propiedades químicas y físicas

• DMSO (mg/ml) Solubilidad máxima: 4
• DMSO (mM) Solubilidad máxima: 7.951337813
• Peso molecular: 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