ROC-325 - ≥98% , CAS No.1859141-26-6

CAS: 1859141-26-6 Cat. No.: R418555 Formule: C₂₈H₂₇ClN₄OS Poids moléculaire: 503.06 PubChem CID: 129626603

GRADE & PURITY ≥98%

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Vue d’ensemble

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

Spécifications et pureté

≥98%

Conditions de stockage de stockage

Store at -20°C

Expédié en

Ice chest + Ice pads

Ce produit nécessite l'expédition en chaîne froide. Les services terrestres et autres services économiques ne sont pas disponibles.

Pureté

≥98%

Propriétés du produit

• ALogP: 6.264
• Nombre de HBD: 2
• Liaison rotative: 8

Noms et identifiants

• Pubchem Sid: 528766909
• Sourires canoniques: 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
• Poids moléculaire: 503.06

Taxonomic Classification

Taxonomy Tree

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

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

Propriétés chimiques et physiques

• DMSO (mg/mL) Solubilité maximale: 4
• DMSO (mM) Solubilité maximale: 7.951337813
• Poids moléculaire: 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