sovesudil - Moligand™ , Inhibitor of Rho associated coiled-coil containing protein kinase 2, CAS No.S613662, Inhibitor of Rho associated coiled-coil containing protein kinase 2

CAS: S613662 Cat. No.: S613662 PubChem CID: 68245749

GRADE & PURITY Moligand™

Synonyms

propyl 3-[2-(aminomethyl)-5-[(3-fluoropyridin-4-yl)carbamoyl]phenyl]benzoate | compound 18 [PMID: 24119557] | GLXC-25332 | BDBM50442825 | PHP201 | PHP-201 | Sovesudil | Sovesudil [INN] | 1333400-14-8 | AMA 0076 | HY-109191 | EX-A3444 | (1,1'-Biphenyl)-3-c

Storage

Room temperature

Specifications

Sinónimos

propyl 3-[2-(aminomethyl)-5-[(3-fluoropyridin-4-yl)carbamoyl]phenyl]benzoate | compound 18 [PMID: 24119557] | GLXC-25332 | BDBM50442825 | PHP201 | PHP-201 | Sovesudil | Sovesudil [INN] | 1333400-14-8 | AMA 0076 | HY-109191 | EX-A3444 | (1,1'-Biphenyl)-3-c

Especificações e pureza

Moligand™

Condições de armazenamento de armazenamento

Room temperature

Grau

Moligand™

Tipo de ação

INHIBITOR

Mecanismo de ação

Inhibitor of Rho associated coiled-coil containing protein kinase 2

Nomes e identificadores

• Sorrisos canónicos: CCCOC(=O)c1cccc(c1)c1cc(ccc1CN)C(=O)Nc1ccncc1F
• IUPAC Name: propyl 3-[2-(aminomethyl)-5-[(3-fluoropyridin-4-yl)carbamoyl]phenyl]benzoate
• InChIKey: PNWBYIFLWUCWKS-UHFFFAOYSA-N
• INCHI: 1S/C23H22FN3O3/c1-2-10-30-23(29)17-5-3-4-15(11-17)19-12-16(6-7-18(19)13-25)22(28)27-21-8-9-26-14-20(21)24/h3-9,11-12,14H,2,10,13,25H2,1H3,(H,26,27,28)
• SMILES isoméricas: CCCOC(=O)C1=CC=CC(=C1)C2=C(C=CC(=C2)C(=O)NC3=C(C=NC=C3)F)CN
• PubChem CID: 68245749

Taxonomic Classification

Taxonomy Tree

• Kingdom Organic compounds
  • Superclass Benzenoids
    • Classe Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

• Kingdom: Organic compounds
• Superclass: Benzenoids
• Classe: Benzene and substituted derivatives
• Subclass: Biphenyls and derivatives
• Intermediate Tree Nodes: Not available
• Direct Parent: Biphenyls and derivatives
• Alternative Parents: Benzoic acid esters Benzamides Phenylmethylamines Benzoyl derivatives Benzylamines Aralkylamines Pyridines and derivatives Aryl fluorides Heteroaromatic compounds Carboxylic acid esters Secondary carboxylic acid amides Amino acids and derivatives Azacyclic compounds Hydrocarbon derivatives Monoalkylamines Organic oxides Organofluorides Organooxygen compounds
• Molecular Framework: Aromatic heteromonocyclic compounds
• Substituents: Biphenyl - Benzoate ester - Benzamide - Benzoic acid or derivatives - Benzoyl - Benzylamine - Phenylmethylamine - Aralkylamine - Aryl fluoride - Aryl halide - Pyridine - Heteroaromatic compound - Amino acid or derivatives - Secondary carboxylic acid amide - Carboxamide group - Carboxylic acid ester - Carboxylic acid derivative - Organoheterocyclic compound - Azacycle - Primary aliphatic amine - Organic nitrogen compound - Primary amine - Amine - Hydrocarbon derivative - Organic oxide - Organic oxygen compound - Organohalogen compound - Organofluoride - Organonitrogen compound - Organooxygen compound - Aromatic heteromonocyclic compound
• Descrição: This compound belongs to the class of organic compounds known as biphenyls and derivatives. These are organic compounds containing to benzene rings linked together by a C-C bond.
• 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

Alvos associados (humanos)

ROCK2 Tclin Rho-associated protein kinase 2 (1 Activities)

Discover Target: ROCK2

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

ROCK2 Tclin Rho-associated protein kinase 2 (6206 Activities)

Discover Target: ROCK2

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

Mecanismos de ação

Propriedades químicas e físicas

• Peso molecular: 407.400 g/mol
• XLogP3: 3.000
• Hydrogen Bond Donor Count: 2
• Hydrogen Bond Acceptor Count: 6
• Rotatable Bond Count: 8
• Exact Mass: 407.165 Da
• Monoisotopic Mass: 407.165 Da
• Topological Polar Surface Area: 94.300 Ų
• Heavy Atom Count: 30
• Formal Charge: 0
• Complexity: 576.000
• 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

Perguntas frequentes

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 S613662. InChIKey PNWBYIFLWUCWKS-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.