ML-109 - Moligand™, ≥95% , CAS No.1186649-91-1

CAS: 1186649-91-1 Cat. No.: M651343 분자식: C₃₁H₂₉N₃O₅ 분자량: 523.58 PubChem CID: 25246343

GRADE & PURITY Moligand™, ≥95%

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

개요

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

동의어

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-

사양 및 순도

Moligand™, ≥95%

생화학 및 생리적 메커니즘

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

보관 조건

Store at -20°C

배송

Ice chest + Ice pads

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등급

Moligand™

작업 유형

AGONIST

순수함

≥95%

이름과 식별자

• 정식 스마일: 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)
• 이성체 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
• 대체 CAS: 1186649-91-1
• PubChem CID: 25246343
• 분자량: 523.58

Taxonomic Classification

Taxonomy Tree

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

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• 분류: 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
• 설명: 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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 용해성: DMSO : 83.33 mg/mL (159.15 mM; Need ultrasonic)
• 분자량: 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