MRT68921 dihydrochloride - ≥99% , CAS No.2080306-21-2

CAS: 2080306-21-2 Cat. No.: M646814 Molecular Weight: 507.50 EC Number: 999-124-4 PubChem CID: 124201611

GRADE & PURITY ≥99%

Storage

Store at 2-8°C,Desiccated

Shipped In

Wet ice

Overview

MRT68921 dihydrochloride is a potent inhibitor of ULK1 and ULK2 , with IC 50 values of 2.9 nM and 1.1 nM, respectively.

In Vitro

ULK1, a serine/threonine protein kinase, is essential for the initial stages of autophagy. MRT68921 inhibits ULK1 and ULK2 in vitro and block autophagy in cells. MRT68921 is the most potent inhibitor of both ULK1 and ULK2, with greater than a 15-fold reduction in the IC 50 for ULK1 (2.9 nm) and greater than a 30-fold reduction for ULK2 (1.1 nm). Autophagy-inhibiting capacity of the compounds is specifically through ULK1. ULK1 inhibition results in accumulation of stalled early autophagosomal structures, indicating a role for ULK1 in the maturation of autophagosomes as well as initiation. MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

Specifications

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

MRT68921 dihydrochloride is a potent inhibitor of ULK1 and ULK2 , with IC 50 values of 2.9 nM and 1.1 nM, respectively.

Storage

Store at 2-8°C, Desiccated

Shipped In

Wet ice

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

Action Type

INHIBITOR

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CN1CCC2=C(C1)C=CC(=C2)NC3=NC=C(C(=N3)NCCCNC(=O)C4CCC4)C5CC5.Cl.Cl
• IUPAC Name: N-[3-[[5-cyclopropyl-2-[(2-methyl-3,4-dihydro-1H-isoquinolin-6-yl)amino]pyrimidin-4-yl]amino]propyl]cyclobutanecarboxamide;dihydrochloride
• InChIKey: NLKPLTWKINJHCK-UHFFFAOYSA-N
• INCHI: 1S/C25H34N6O.2ClH/c1-31-13-10-19-14-21(9-8-20(19)16-31)29-25-28-15-22(17-6-7-17)23(30-25)26-11-3-12-27-24(32)18-4-2-5-18;;/h8-9,14-15,17-18H,2-7,10-13,16H2,1H3,(H,27,32)(H2,26,28,29,30);2*1H
• PubChem CID: 124201611
• Molecular Weight: 507.50

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Tetrahydroisoquinolines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Tetrahydroisoquinolines
• Subclass: Not available
• Intermediate Tree Nodes: Not available
• Direct Parent: Tetrahydroisoquinolines
• Alternative Parents: Secondary alkylarylamines Aralkylamines Aminopyrimidines and derivatives Imidolactams Benzenoids Heteroaromatic compounds Trialkylamines Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Organopnictogen compounds Organic oxides Hydrochlorides Hydrocarbon derivatives Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Tetrahydroisoquinoline - Aminopyrimidine - Secondary aliphatic/aromatic amine - Aralkylamine - Pyrimidine - Imidolactam - Benzenoid - Heteroaromatic compound - Amino acid or derivatives - Carboxamide group - Secondary carboxylic acid amide - Tertiary amine - Tertiary aliphatic amine - Carboxylic acid derivative - Secondary amine - Azacycle - Hydrocarbon derivative - Organic oxide - Organooxygen compound - Organonitrogen compound - Amine - Organopnictogen compound - Carbonyl group - Organic nitrogen compound - Organic oxygen compound - Hydrochloride - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as tetrahydroisoquinolines. These are tetrahydrogenated isoquinoline derivatives.
• 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

• Solubility: H2O : 33.33 mg/mL (65.67 mM; Need ultrasonic) DMSO : 8.33 mg/mL (16.41 mM; ultrasonic and warming and heat to 60°C)
• Molecular Weight: 507.500 g/mol
• Hydrogen Bond Donor Count: 5
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 9
• Exact Mass: 506.233 Da
• Monoisotopic Mass: 506.233 Da
• Topological Polar Surface Area: 82.200 Ų
• Heavy Atom Count: 34
• Formal Charge: 0
• Complexity: 624.000
• 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: 3

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