ML008 - ≥98% , CAS No.442898-34-2

CAS: 442898-34-2 Cat. No.: M412844 Formula: C₂₁H₂₇N₃O₂ Molecular Weight: 353.46

GRADE & PURITY ≥98%

Synonyms

NCGC00092410

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

Information

ML008 (NCGC00092410) is a potent and selective glucocerebrosidase inhibitor with IC50 of 31 nM.

Specifications

Synonyms

NCGC00092410

Specifications & Purity

≥98%

Biochemical and Physiological Mechanisms

ML008 (NCGC00092410) is a potent and selective glucocerebrosidase inhibitor with IC50 of 31 nM.

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.

Action Type

INHIBITOR

Purity

≥98%

Names and Identifiers

Pubchem Sid

528765513

Canonical Smiles

CC1=CC(=NC2=C1C=C(C=C2)NC(=O)C3CCCCC3)N4CCOCC4

IUPAC Name

N-(4-methyl-2-morpholin-4-ylquinolin-6-yl)cyclohexanecarboxamide

InChIKey

BXVNPOBNVRBOOV-UHFFFAOYSA-N

INCHI

1S/C21H27N3O2/c1-15-13-20(24-9-11-26-12-10-24)23-19-8-7-17(14-18(15)19)22-21(25)16-5-3-2-4-6-16/h7-8,13-14,16H,2-6,9-12H2,1H3,(H,22,25)

Isomeric SMILES

CC1=CC(=NC2=C1C=C(C=C2)NC(=O)C3CCCCC3)N4CCOCC4

Molecular Weight

353.46

Reaxy-Rn

25994941

Reaxys-RN_link_address

https://www.reaxys.com/reaxys/secured/hopinto.do?context=S&query=IDE.XRN=25994941&ln=

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Quinolines and derivatives
• Subclass: Aminoquinolines and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Aminoquinolines and derivatives
• Alternative Parents: Dialkylarylamines N-arylamides Aminopyridines and derivatives Methylpyridines Benzenoids Morpholines Imidolactams Heteroaromatic compounds Secondary carboxylic acid amides Oxacyclic compounds Azacyclic compounds Dialkyl ethers Carbonyl compounds Organopnictogen compounds Organic oxides Hydrocarbon derivatives
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Aminoquinoline - Dialkylarylamine - N-arylamide - Aminopyridine - Methylpyridine - Morpholine - Oxazinane - Pyridine - Imidolactam - Benzenoid - Heteroaromatic compound - Carboxamide group - Secondary carboxylic acid amide - Carboxylic acid derivative - Dialkyl ether - Ether - Oxacycle - Azacycle - Organic oxide - Organic oxygen compound - Organic nitrogen compound - Organonitrogen compound - Organooxygen compound - Hydrocarbon derivative - Carbonyl group - Organopnictogen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as aminoquinolines and derivatives. These are organic compounds containing an amino group attached to 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

Associated Targets(Human)

GBA Tclin Glucosylceramidase (4 Activities)

Discover Target: GBA

Activity Type	Activity Value -log(M)	Mechanism of Action	Activity Reference	Publications (PubMed IDs)

GLA Tclin Alpha-galactosidase A (5444 Activities)

Discover Target: GLA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GBA1 Tclin Beta-glucocerebrosidase (14647 Activities)

Discover Target: GBA1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

GAA Tclin Lysosomal alpha-glucosidase (35701 Activities)

Discover Target: GAA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

POLI Tchem DNA polymerase iota (116820 Activities)

Discover Target: POLI

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

TDP1 Tchem Tyrosyl-DNA phosphodiesterase 1 (345557 Activities)

Discover Target: TDP1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Associated Targets(non-human)

melA Alpha-galactosidase (10 Activities)

Discover Target: melA

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Txnrd1 Thioredoxin reductase 1, cytoplasmic (45279 Activities)

Discover Target: Txnrd1

Activity Type	Relation	Activity value	Units	Action Type	Journal	PubMed Id	doi	Assay Aladdin ID

Mechanisms of Action

Chemical and Physical Properties

• Molecular Weight: 353.500 g/mol
• XLogP3: 3.900
• Hydrogen Bond Donor Count: 1
• Hydrogen Bond Acceptor Count: 4
• Rotatable Bond Count: 3
• Exact Mass: 353.21 Da
• Monoisotopic Mass: 353.21 Da
• Topological Polar Surface Area: 54.500 Ų
• Heavy Atom Count: 26
• Formal Charge: 0
• Complexity: 474.000
• 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