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

등급 & 순도 Moligand™

Synonyms

propyl 3-[2-(aminomethyl)-5-[(3-fluoropyridin-4-yl)carbamoyl]phenyl]benzoate|PHP201|PHP-201|Sovesudil|Sovesudil [INN]|(1,1'-Biphenyl)-3-carboxylic acid, 2'-(aminomethyl)-5'-(((3-fluoro-4-pyridinyl)amino)carbonyl)-, propyl ester

Storage

Room temperature

사양

동의어

propyl 3-[2-(aminomethyl)-5-[(3-fluoropyridin-4-yl)carbamoyl]phenyl]benzoate | PHP201 | PHP-201 | Sovesudil | Sovesudil [INN] | (1,1'-Biphenyl)-3-carboxylic acid, 2'-(aminomethyl)-5'-(((3-fluoro-4-pyridinyl)amino)carbonyl)-, propyl ester

사양 및 순도

Moligand™

보관 조건

Room temperature

등급

Moligand™

작업 유형

INHIBITOR

작동 메커니즘

Inhibitor of Rho associated coiled-coil containing protein kinase 2

이름과 식별자

정식 스마일

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)

이성체 SMILES

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
    • 분류 Benzene and substituted derivatives
      • Subclass Biphenyls and derivatives

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

관련 대상(인간)

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

작용 메커니즘

화학 및 물리적 특성

• 분자량: 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

자주 묻는 질문

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.