SR146131 - Moligand™ , Agonist of CCK 1 receptor, CAS No.S613694, Agonist of CCK 1 receptor

CAS: S613694 Cat. No.: S613694 PubChem CID: 9852833

GRADE & PURITY Moligand™

Synonyms

AKOS040742648 | NFDFTMICKVDYLQ-UHFFFAOYSA-N | HY-11077 | GTPL868 | SCHEMBL1008694 | (2-{[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl}-5,7-dimethyl-1H-indol-1-yl)acetic acid | IA1 | Q27088862 | CID 9852833 | 2-(4- (4-C

Storage

Room temperature

Specifications

Sinonimi

AKOS040742648 | NFDFTMICKVDYLQ-UHFFFAOYSA-N | HY-11077 | GTPL868 | SCHEMBL1008694 | (2-{[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl}-5,7-dimethyl-1H-indol-1-yl)acetic acid | IA1 | Q27088862 | CID 9852833 | 2-(4- (4-C

Specifiche e purezza

Moligand™

Condizioni di conservazione di stoccaggio

Room temperature

Grado

Moligand™

Tipo di azione

AGONIST

Meccanismo d'azione

Agonist of CCK 1 receptor

Nomi e identificatori

• Sorrisi canonici: COc1cc(Cl)c(cc1c1nc(sc1CCC1CCCCC1)NC(=O)c1cc2c(n1CC(=O)O)c(C)cc(c2)C)OC
• IUPAC Name: 2-[2-[[4-(4-chloro-2,5-dimethoxyphenyl)-5-(2-cyclohexylethyl)-1,3-thiazol-2-yl]carbamoyl]-5,7-dimethylindol-1-yl]acetic acid
• InChIKey: NFDFTMICKVDYLQ-UHFFFAOYSA-N
• INCHI: 1S/C32H36ClN3O5S/c1-18-12-19(2)30-21(13-18)14-24(36(30)17-28(37)38)31(39)35-32-34-29(22-15-26(41-4)23(33)16-25(22)40-3)27(42-32)11-10-20-8-6-5-7-9-20/h12-16,20H,5-11,17H2,1-4H3,(H,37,38)(H,34,35,39)
• Isomeri SMILES: CC1=CC(=C2C(=C1)C=C(N2CC(=O)O)C(=O)NC3=NC(=C(S3)CCC4CCCCC4)C5=CC(=C(C=C5OC)Cl)OC)C
• PubChem CID: 9852833

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Organoheterocyclic compounds
    • Classe Indoles and derivatives
      • Subclass Indolyl carboxylic acids and derivatives

• Kingdom: Organic compounds
• Superclass: Organoheterocyclic compounds
• Classe: Indoles and derivatives
• Subclass: Indolyl carboxylic acids and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Indolyl carboxylic acids and derivatives
• Alternative Parents: Indolecarboxamides and derivatives Dimethoxybenzenes N-alkylindoles Alpha amino acids and derivatives Indoles Anisoles Pyrrole carboxamides Phenoxy compounds 2,4,5-trisubstituted thiazoles 2-heteroaryl carboxamides Chlorobenzenes Alkyl aryl ethers Aryl chlorides Substituted pyrroles Heteroaromatic compounds Secondary carboxylic acid amides Azacyclic compounds Monocarboxylic acids and derivatives Carboxylic acids Carbonyl compounds Hydrocarbon derivatives Organic oxides Organochlorides Organonitrogen compounds Organopnictogen compounds
• Molecular Framework: Aromatic heteropolycyclic compounds
• Substituents: Indolyl carboxylic acid derivative - Indolecarboxylic acid derivative - Indolecarboxamide derivative - Dimethoxybenzene - P-dimethoxybenzene - Alpha-amino acid or derivatives - N-alkylindole - Indole - Pyrrole-2-carboxylic acid or derivatives - Pyrrole-2-carboxamide - Phenol ether - Anisole - Methoxybenzene - Phenoxy compound - 2,4,5-trisubstituted 1,3-thiazole - 2-heteroaryl carboxamide - Halobenzene - Alkyl aryl ether - Chlorobenzene - Aryl chloride - Aryl halide - Benzenoid - Substituted pyrrole - Monocyclic benzene moiety - Heteroaromatic compound - Thiazole - Azole - Pyrrole - Carboxamide group - Secondary carboxylic acid amide - Azacycle - Carboxylic acid derivative - Carboxylic acid - Ether - Monocarboxylic acid or derivatives - Organochloride - Carbonyl group - Organonitrogen compound - Organooxygen compound - Organic nitrogen compound - Hydrocarbon derivative - Organic oxygen compound - Organopnictogen compound - Organohalogen compound - Organic oxide - Aromatic heteropolycyclic compound
• Descrizione: This compound belongs to the class of organic compounds known as indolyl carboxylic acids and derivatives. These are compounds containing a carboxylic acid chain (of at least 2 carbon atoms) linked to an indole 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

Obiettivi associati (umani)

CCKAR Tclin Cholecystokinin receptor type A (1 Activities)

Discover Target: CCKAR

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

Proprietà chimiche e fisiche

• Peso molecolare: 610.200 g/mol
• XLogP3: 8.600
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 7
• Rotatable Bond Count: 10
• Exact Mass: 609.206 Da
• Monoisotopic Mass: 609.206 Da
• Topological Polar Surface Area: 131.000 Ų
• Heavy Atom Count: 42
• Formal Charge: 0
• Complexity: 925.000
• 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

Domande frequenti

What is Moligand??

Moligand? is one of Aladdin Scientific's premium product lines, formulated for high-purity applications across multiple workflows. Compared to standard grades in the same workflow, Moligand? products typically offer tighter specifications, more rigorous QC, and stronger lot-to-lot consistency.

How should this product be stored?

Store at room temperature.

What are the CAS number, molecular formula and molecular weight?

The CAS Number is S613694. InChIKey NFDFTMICKVDYLQ-UHFFFAOYSA-N.

What documentation is provided?

Available product documentation, including Certificates of Analysis (COA), Safety Data Sheets (SDS), and specification sheets, is shown in the product document area. Document availability and access follow the current site policy.