ML-109 - ≥99% , CAS No.1186649-91-1

CAS: 1186649-91-1 Cat. No.: M651343 Molecular Weight: 523.58 PubChem CID: 25246343

GRADE & PURITY ≥99%

Synonyms

AC-36479 | AKOS037648530 | ML 109; ML109 | NCGC00161870-01 | CHEBI:91942 | D81075 | MFCD31746908 | Q27163740 | BS-14451 | N-[4-[[5-[5-hydroxy-4-oxo-3-(phenylmethyl)-1,2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]phenyl]acetamide | N-[4-[[5-(3-benzyl-

Storage

Store at -20°C

Shipped In

Ice chest + Ice pads

Overview

ML-109 is a potent and full thyroid stimulating hormone receptor (TSHR) agonist, with an EC 50 of 40 nM.

In Vitro

ML-109 (Compound 2) is a full agonist at TSHR with an EC 50 of 40 nM and, like compound 1, it has no activity at FSHR or LHCGR. ML-109 contains an aminal, a functional group that is subject to hydrolysis and/or other degradation mechanisms. ML-109 is surprisingly stable at neutral and basic conditions (t 1/2 of ~16 h) but is found to degrade at low pH (t 1/2 of ~3 h). MCE has not independently confirmed the accuracy of these methods. They are for reference only.

Form:Solid

IC50& Target:EC50: 40 nM (TSHR)

Specifications

Synonyms

AC-36479 | AKOS037648530 | ML 109; ML109 | NCGC00161870-01 | CHEBI:91942 | D81075 | MFCD31746908 | Q27163740 | BS-14451 | N-[4-[[5-[5-hydroxy-4-oxo-3-(phenylmethyl)-1, 2-dihydroquinazolin-2-yl]-2-methoxyphenyl]methoxy]phenyl]acetamide | N-[4-[[5-(3-benzyl-

Specifications & Purity

≥99%

Biochemical and Physiological Mechanisms

ML-109 is a potent and full thyroid stimulating hormone receptor (TSHR) agonist, with an EC 50 of 40 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

AGONIST

Purity

≥99%

Names and Identifiers

• Canonical Smiles: CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3NC4=C(C(=CC=C4)O)C(=O)N3CC5=CC=CC=C5)OC
• IUPAC Name: N-[4-[[5-(3-benzyl-5-hydroxy-4-oxo-1,2-dihydroquinazolin-2-yl)-2-methoxyphenyl]methoxy]phenyl]acetamide
• InChIKey: JRVXFGNCHKHBPA-UHFFFAOYSA-N
• INCHI: 1S/C31H29N3O5/c1-20(35)32-24-12-14-25(15-13-24)39-19-23-17-22(11-16-28(23)38-2)30-33-26-9-6-10-27(36)29(26)31(37)34(30)18-21-7-4-3-5-8-21/h3-17,30,33,36H,18-19H2,1-2H3,(H,32,35)
• Isomeric SMILES: CC(=O)NC1=CC=C(C=C1)OCC2=C(C=CC(=C2)C3NC4=C(C(=CC=C4)O)C(=O)N3CC5=CC=CC=C5)OC
• Alternate CAS: 1186649-91-1
• PubChem CID: 25246343
• Molecular Weight: 523.58

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Class Diazanaphthalenes
      • Subclass Benzodiazines

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Class: Diazanaphthalenes
• Subclass: Benzodiazines
• Intermediate Tree Nodes: Not available
• Direct Parent: Quinazolines
• Alternative Parents: Acetanilides N-acetylarylamines Phenoxy compounds Methoxybenzenes Anisoles 1-hydroxy-2-unsubstituted benzenoids Secondary alkylarylamines 1-hydroxy-4-unsubstituted benzenoids Alkyl aryl ethers Vinylogous amides Vinylogous acids Tertiary carboxylic acid amides Acetamides Secondary carboxylic acid amides Lactams Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Organopnictogen compounds Organic oxides Carbonyl compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Quinazoline - Acetanilide - Anilide - N-acetylarylamine - Phenoxy compound - Anisole - Methoxybenzene - Phenol ether - N-arylamide - 1-hydroxy-4-unsubstituted benzenoid - Alkyl aryl ether - 1-hydroxy-2-unsubstituted benzenoid - Secondary aliphatic/aromatic amine - Monocyclic benzene moiety - Benzenoid - Acetamide - Vinylogous amide - Vinylogous acid - Tertiary carboxylic acid amide - Lactam - Secondary carboxylic acid amide - Carboxamide group - Amino acid or derivatives - Azacycle - Carboxylic acid derivative - Ether - Secondary amine - Amine - Organic nitrogen compound - Carbonyl group - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organopnictogen compound - Organonitrogen compound - Organooxygen compound - Aromatic heteropolycyclic compound
• Description: This compound belongs to the class of organic compounds known as quinazolines. These are compounds containing a quinazoline moiety, which is made up of two fused six-member aromatic rings, a benzene ring and a pyrimidine ring.
• 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)

TSHR Tclin Thyrotropin receptor (1 Activities)

Discover Target: TSHR

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

TSHR Tclin Thyroid stimulating hormone receptor (29986 Activities)

Discover Target: TSHR

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

Mechanisms of Action

Chemical and Physical Properties

• Solubility: DMSO : 83.33 mg/mL (159.15 mM; Need ultrasonic)
• Molecular Weight: 523.600 g/mol
• XLogP3: 5.100
• Hydrogen Bond Donor Count: 3
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 523.211 Da
• Monoisotopic Mass: 523.211 Da
• Topological Polar Surface Area: 100.000 Ų
• Heavy Atom Count: 39
• Formal Charge: 0
• Complexity: 812.000
• Isotope Atom Count: 0
• Defined Atom Stereocenter Count: 0
• Undefined Atom Stereocenter Count: 1
• Defined Bond Stereocenter Count: 0
• Undefined Bond Stereocenter Count: 0
• The total count of all stereochemical bonds: 0
• Covalently-Bonded Unit Count: 1